NP-MRD: Showing NP-Card for 25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside (NP0024182)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 16:38:01 UTC

Updated at

2021-06-29 23:48:20 UTC

NP-MRD ID

NP0024182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside

Provided By

JEOL Database JEOL Logo

Description

25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside is found in Cimicifuga racemosa. 25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside was first documented in 2002 (Watanabe, K., et al.). Based on a literature review very few articles have been published on (23R,24S)-3beta-(alpha-L-Arabinopyranosyloxy)-16beta,23:16Alpha,24-diepoxy-9beta,19-cyclo-5alpha-lanostane-12beta,15alpha,25-triol 25-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118383D          

106113  0  0  0  0            999 V2000
   -6.7227    2.3599    2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.8848    2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    2.7662    1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    3.5020    3.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    4.0707    4.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3638    5.0529    3.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    4.8907    5.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    2.9246    4.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6585    2.0579    3.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.1664    3.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8405    3.3937    4.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    3.3789    5.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0262    2.3658    6.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0309    1.3969    5.6904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.2493    6.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    0.9403    4.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3498    0.2958    3.2347 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7520    0.9721    3.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -1.2350    3.3276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4414   -1.5825    4.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.9101    2.0056 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2537   -1.0208    0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7009   -0.9656    0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7143   -1.7409   -0.5125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949   -3.2510   -0.5374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8577   -3.6640   -1.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4041   -3.1482   -3.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3945   -3.5178   -3.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -4.6069   -4.8200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7667   -5.8108   -4.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -6.5906   -3.9117 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4494   -7.1406   -5.2520 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8708   -7.3077   -5.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -6.2047   -6.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0289   -6.3694   -7.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -4.7605   -5.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8256   -3.8798   -7.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.5965   -3.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5515   -0.8543   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -1.2193   -4.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.2156   -1.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8050    0.2607   -1.8238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1868    0.4910   -0.6867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4963    0.3312    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4389    0.5932    1.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7567   -0.2323    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    2.0849    2.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7751    2.5641    1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4343    3.1894    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8030    1.8385    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9491    1.6505    3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    5.6569    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    5.7332    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    4.5509    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    5.4474    6.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    5.6108    5.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    4.2400    6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.3109    5.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.3701    5.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    1.8229    6.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    2.9242    7.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.9722    5.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    0.6253    7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.2798    6.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.4684    6.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.2150    4.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.0599    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.7686    4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.6083    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -1.6871    3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -2.5530    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -2.5457    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -2.6040    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.5085    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.0304   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -3.7272   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -3.6353    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -4.7568   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.3062   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -3.6202   -3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -4.3329   -5.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -5.9936   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -7.4234   -3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -8.1304   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -7.2809   -6.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -6.4620   -6.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -5.5974   -8.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675   -4.4883   -5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.9765   -6.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.2319   -2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.1084   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -1.0989   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -1.5723   -5.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.1350   -4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -1.6610   -4.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -1.7694   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.9233   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    0.5440   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.2095   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    1.5018   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.1182    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.2695    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    0.1862    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.2648    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.7151    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    2.4947    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 29  1  0  0  0  0
 36 34  1  0  0  0  0
 32 34  1  0  0  0  0
 32 31  1  0  0  0  0
 26 25  1  0  0  0  0
 27 38  1  0  0  0  0
 38 41  1  0  0  0  0
 24 25  1  1  0  0  0
 27 28  1  0  0  0  0
 45 47  1  0  0  0  0
 24 23  1  0  0  0  0
 22 23  1  1  0  0  0
 47 10  1  0  0  0  0
 38 39  1  1  0  0  0
 10 16  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 22 44  1  0  0  0  0
 16 14  1  0  0  0  0
 31 30  1  0  0  0  0
 10 11  1  0  0  0  0
 30 29  1  0  0  0  0
 14 13  1  0  0  0  0
 32 33  1  0  0  0  0
 13 12  1  0  0  0  0
 12  8  1  0  0  0  0
 22 21  1  0  0  0  0
  8  5  1  0  0  0  0
 44 45  1  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
  5  7  1  0  0  0  0
 19 21  1  0  0  0  0
  5  4  1  6  0  0  0
 24 41  1  0  0  0  0
  8 58  1  1  0  0  0
 34 35  1  0  0  0  0
 10  9  1  6  0  0  0
 36 37  1  0  0  0  0
 47 48  1  0  0  0  0
 17 45  1  0  0  0  0
 38 40  1  0  0  0  0
 14 15  1  0  0  0  0
 24 22  1  0  0  0  0
 45 46  1  6  0  0  0
  8  9  1  0  0  0  0
 41 42  1  0  0  0  0
 12 59  1  1  0  0  0
 42 43  1  0  0  0  0
  4  2  1  0  0  0  0
 43 44  1  0  0  0  0
  2  3  2  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 29 28  1  0  0  0  0
 33 85  1  0  0  0  0
 29 81  1  6  0  0  0
 32 84  1  6  0  0  0
 34 86  1  6  0  0  0
 35 87  1  0  0  0  0
 36 88  1  1  0  0  0
 37 89  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 47105  1  1  0  0  0
 16 66  1  1  0  0  0
 44101  1  6  0  0  0
 19 70  1  1  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 41 96  1  6  0  0  0
 42 97  1  0  0  0  0
 42 98  1  0  0  0  0
 43 99  1  0  0  0  0
 43100  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  6  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 20 71  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 14 62  1  6  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
 48106  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END

     RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
   -6.7227    2.3599    2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.8848    2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    2.7662    1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    3.5020    3.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    4.0707    4.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3638    5.0529    3.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    4.8907    5.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    2.9246    4.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6585    2.0579    3.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.1664    3.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8405    3.3937    4.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    3.3789    5.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0262    2.3658    6.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    1.3969    5.6904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.2493    6.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    0.9403    4.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3498    0.2958    3.2347 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7520    0.9721    3.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -1.2350    3.3276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4414   -1.5825    4.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.9101    2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -1.0208    0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7009   -0.9656    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -1.7409   -0.5125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949   -3.2510   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -3.6640   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -3.1482   -3.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3945   -3.5178   -3.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -4.6069   -4.8200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7667   -5.8108   -4.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -6.5906   -3.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -7.1406   -5.2520 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8708   -7.3077   -5.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -6.2047   -6.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0289   -6.3694   -7.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -4.7605   -5.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8256   -3.8798   -7.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.5965   -3.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5515   -0.8543   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -1.2193   -4.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.2156   -1.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8050    0.2607   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    0.4910   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    0.3312    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4389    0.5932    1.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7567   -0.2323    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    2.0849    2.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7751    2.5641    1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4343    3.1894    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8030    1.8385    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9491    1.6505    3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    5.6569    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    5.7332    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    4.5509    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    5.4474    6.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    5.6108    5.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    4.2400    6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.3109    5.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.3701    5.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    1.8229    6.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    2.9242    7.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.9722    5.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    0.6253    7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.2798    6.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.4684    6.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.2150    4.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.0599    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.7686    4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.6083    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -1.6871    3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -2.5530    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -2.5457    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -2.6040    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.5085    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.0304   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -3.7272   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -3.6353    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -4.7568   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.3062   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -3.6202   -3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -4.3329   -5.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -5.9936   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -7.4234   -3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -8.1304   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -7.2809   -6.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -6.4620   -6.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -5.5974   -8.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675   -4.4883   -5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.9765   -6.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.2319   -2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.1084   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -1.0989   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -1.5723   -5.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.1350   -4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -1.6610   -4.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -1.7694   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.9233   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    0.5440   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.2095   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    1.5018   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.1182    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.2695    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    0.1862    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.2648    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.7151    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    2.4947    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 29  1  0
 36 34  1  0
 32 34  1  0
 32 31  1  0
 26 25  1  0
 27 38  1  0
 38 41  1  0
 24 25  1  1
 27 28  1  0
 45 47  1  0
 24 23  1  0
 22 23  1  1
 47 10  1  0
 38 39  1  1
 10 16  1  0
 19 20  1  0
 16 17  1  0
 17 18  1  6
 22 44  1  0
 16 14  1  0
 31 30  1  0
 10 11  1  0
 30 29  1  0
 14 13  1  0
 32 33  1  0
 13 12  1  0
 12  8  1  0
 22 21  1  0
  8  5  1  0
 44 45  1  0
  5  6  1  0
 17 19  1  0
  5  7  1  0
 19 21  1  0
  5  4  1  6
 24 41  1  0
  8 58  1  1
 34 35  1  0
 10  9  1  6
 36 37  1  0
 47 48  1  0
 17 45  1  0
 38 40  1  0
 14 15  1  0
 24 22  1  0
 45 46  1  6
  8  9  1  0
 41 42  1  0
 12 59  1  1
 42 43  1  0
  4  2  1  0
 43 44  1  0
  2  3  2  0
 26 27  1  0
  2  1  1  0
 12 11  1  0
 29 28  1  0
 33 85  1  0
 29 81  1  6
 32 84  1  6
 34 86  1  6
 35 87  1  0
 36 88  1  1
 37 89  1  0
 31 82  1  0
 31 83  1  0
 47105  1  1
 16 66  1  1
 44101  1  6
 19 70  1  1
 21 72  1  0
 21 73  1  0
 41 96  1  6
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 25 76  1  0
 25 77  1  0
 23 74  1  0
 23 75  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 20 71  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 14 62  1  6
 13 60  1  0
 13 61  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
 48106  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 46102  1  0
 46103  1  0
 46104  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1652306192118383D          

106113  0  0  0  0            999 V2000
   -6.7227    2.3599    2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.8848    2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    2.7662    1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    3.5020    3.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    4.0707    4.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3638    5.0529    3.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    4.8907    5.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    2.9246    4.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6585    2.0579    3.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.1664    3.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8405    3.3937    4.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    3.3789    5.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0262    2.3658    6.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0309    1.3969    5.6904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.2493    6.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    0.9403    4.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3498    0.2958    3.2347 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7520    0.9721    3.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -1.2350    3.3276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4414   -1.5825    4.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.9101    2.0056 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2537   -1.0208    0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7009   -0.9656    0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7143   -1.7409   -0.5125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949   -3.2510   -0.5374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8577   -3.6640   -1.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4041   -3.1482   -3.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3945   -3.5178   -3.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -4.6069   -4.8200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7667   -5.8108   -4.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -6.5906   -3.9117 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4494   -7.1406   -5.2520 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8708   -7.3077   -5.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -6.2047   -6.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0289   -6.3694   -7.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -4.7605   -5.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8256   -3.8798   -7.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.5965   -3.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5515   -0.8543   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -1.2193   -4.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.2156   -1.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8050    0.2607   -1.8238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1868    0.4910   -0.6867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4963    0.3312    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4389    0.5932    1.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7567   -0.2323    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    2.0849    2.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7751    2.5641    1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4343    3.1894    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8030    1.8385    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9491    1.6505    3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    5.6569    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    5.7332    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    4.5509    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    5.4474    6.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    5.6108    5.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    4.2400    6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.3109    5.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.3701    5.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    1.8229    6.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    2.9242    7.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.9722    5.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    0.6253    7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.2798    6.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.4684    6.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.2150    4.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.0599    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.7686    4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.6083    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -1.6871    3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -2.5530    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -2.5457    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -2.6040    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.5085    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.0304   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -3.7272   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -3.6353    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -4.7568   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.3062   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -3.6202   -3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -4.3329   -5.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -5.9936   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -7.4234   -3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -8.1304   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -7.2809   -6.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -6.4620   -6.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -5.5974   -8.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675   -4.4883   -5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.9765   -6.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.2319   -2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.1084   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -1.0989   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -1.5723   -5.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.1350   -4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -1.6610   -4.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -1.7694   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.9233   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    0.5440   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.2095   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    1.5018   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.1182    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.2695    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    0.1862    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.2648    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.7151    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    2.4947    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 29  1  0  0  0  0
 36 34  1  0  0  0  0
 32 34  1  0  0  0  0
 32 31  1  0  0  0  0
 26 25  1  0  0  0  0
 27 38  1  0  0  0  0
 38 41  1  0  0  0  0
 24 25  1  1  0  0  0
 27 28  1  0  0  0  0
 45 47  1  0  0  0  0
 24 23  1  0  0  0  0
 22 23  1  1  0  0  0
 47 10  1  0  0  0  0
 38 39  1  1  0  0  0
 10 16  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 22 44  1  0  0  0  0
 16 14  1  0  0  0  0
 31 30  1  0  0  0  0
 10 11  1  0  0  0  0
 30 29  1  0  0  0  0
 14 13  1  0  0  0  0
 32 33  1  0  0  0  0
 13 12  1  0  0  0  0
 12  8  1  0  0  0  0
 22 21  1  0  0  0  0
  8  5  1  0  0  0  0
 44 45  1  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
  5  7  1  0  0  0  0
 19 21  1  0  0  0  0
  5  4  1  6  0  0  0
 24 41  1  0  0  0  0
  8 58  1  1  0  0  0
 34 35  1  0  0  0  0
 10  9  1  6  0  0  0
 36 37  1  0  0  0  0
 47 48  1  0  0  0  0
 17 45  1  0  0  0  0
 38 40  1  0  0  0  0
 14 15  1  0  0  0  0
 24 22  1  0  0  0  0
 45 46  1  6  0  0  0
  8  9  1  0  0  0  0
 41 42  1  0  0  0  0
 12 59  1  1  0  0  0
 42 43  1  0  0  0  0
  4  2  1  0  0  0  0
 43 44  1  0  0  0  0
  2  3  2  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 29 28  1  0  0  0  0
 33 85  1  0  0  0  0
 29 81  1  6  0  0  0
 32 84  1  6  0  0  0
 34 86  1  6  0  0  0
 35 87  1  0  0  0  0
 36 88  1  1  0  0  0
 37 89  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 47105  1  1  0  0  0
 16 66  1  1  0  0  0
 44101  1  6  0  0  0
 19 70  1  1  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 41 96  1  6  0  0  0
 42 97  1  0  0  0  0
 42 98  1  0  0  0  0
 43 99  1  0  0  0  0
 43100  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  6  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 20 71  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 14 62  1  6  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
 48106  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]23O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]45C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@]12C([H])([H])[H])[C@]([H])(O3)C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)46-18(2)38)48-37(47-20)27(17)34(8)23(40)14-36-16-35(36)12-11-24(45-29-26(42)25(41)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)43/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21+,22+,23-,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
DTRXWGGYGZBFKB-WLYWGJSKSA-N

> <FORMULA>
C37H58O11

> <MOLECULAR_WEIGHT>
678.86

> <EXACT_MASS>
678.397912688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.20581485016932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-3,8,8,17,19-pentamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.1937450273333328

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.834696182513444

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1484986239741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.950874041235341

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
170.16240000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-3,8,8,17,19-pentamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
   -6.7227    2.3599    2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.8848    2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    2.7662    1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    3.5020    3.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    4.0707    4.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3638    5.0529    3.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    4.8907    5.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    2.9246    4.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6585    2.0579    3.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.1664    3.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8405    3.3937    4.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    3.3789    5.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0262    2.3658    6.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    1.3969    5.6904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.2493    6.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    0.9403    4.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3498    0.2958    3.2347 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7520    0.9721    3.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -1.2350    3.3276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4414   -1.5825    4.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.9101    2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -1.0208    0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7009   -0.9656    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -1.7409   -0.5125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949   -3.2510   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -3.6640   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -3.1482   -3.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3945   -3.5178   -3.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -4.6069   -4.8200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7667   -5.8108   -4.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -6.5906   -3.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -7.1406   -5.2520 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8708   -7.3077   -5.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -6.2047   -6.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0289   -6.3694   -7.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -4.7605   -5.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8256   -3.8798   -7.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.5965   -3.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5515   -0.8543   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -1.2193   -4.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.2156   -1.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8050    0.2607   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    0.4910   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    0.3312    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4389    0.5932    1.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7567   -0.2323    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    2.0849    2.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7751    2.5641    1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4343    3.1894    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8030    1.8385    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9491    1.6505    3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    5.6569    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    5.7332    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    4.5509    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    5.4474    6.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    5.6108    5.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    4.2400    6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.3109    5.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.3701    5.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    1.8229    6.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    2.9242    7.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.9722    5.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    0.6253    7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.2798    6.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.4684    6.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.2150    4.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.0599    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.7686    4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.6083    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -1.6871    3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -2.5530    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -2.5457    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -2.6040    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.5085    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.0304   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -3.7272   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -3.6353    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -4.7568   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.3062   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -3.6202   -3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -4.3329   -5.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -5.9936   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -7.4234   -3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -8.1304   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -7.2809   -6.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -6.4620   -6.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -5.5974   -8.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675   -4.4883   -5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.9765   -6.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.2319   -2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.1084   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -1.0989   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -1.5723   -5.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.1350   -4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -1.6610   -4.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -1.7694   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.9233   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    0.5440   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.2095   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    1.5018   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.1182    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.2695    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    0.1862    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.2648    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.7151    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    2.4947    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 29  1  0
 36 34  1  0
 32 34  1  0
 32 31  1  0
 26 25  1  0
 27 38  1  0
 38 41  1  0
 24 25  1  1
 27 28  1  0
 45 47  1  0
 24 23  1  0
 22 23  1  1
 47 10  1  0
 38 39  1  1
 10 16  1  0
 19 20  1  0
 16 17  1  0
 17 18  1  6
 22 44  1  0
 16 14  1  0
 31 30  1  0
 10 11  1  0
 30 29  1  0
 14 13  1  0
 32 33  1  0
 13 12  1  0
 12  8  1  0
 22 21  1  0
  8  5  1  0
 44 45  1  0
  5  6  1  0
 17 19  1  0
  5  7  1  0
 19 21  1  0
  5  4  1  6
 24 41  1  0
  8 58  1  1
 34 35  1  0
 10  9  1  6
 36 37  1  0
 47 48  1  0
 17 45  1  0
 38 40  1  0
 14 15  1  0
 24 22  1  0
 45 46  1  6
  8  9  1  0
 41 42  1  0
 12 59  1  1
 42 43  1  0
  4  2  1  0
 43 44  1  0
  2  3  2  0
 26 27  1  0
  2  1  1  0
 12 11  1  0
 29 28  1  0
 33 85  1  0
 29 81  1  6
 32 84  1  6
 34 86  1  6
 35 87  1  0
 36 88  1  1
 37 89  1  0
 31 82  1  0
 31 83  1  0
 47105  1  1
 16 66  1  1
 44101  1  6
 19 70  1  1
 21 72  1  0
 21 73  1  0
 41 96  1  6
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 25 76  1  0
 25 77  1  0
 23 74  1  0
 23 75  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 20 71  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 14 62  1  6
 13 60  1  0
 13 61  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
 48106  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 46102  1  0
 46103  1  0
 46104  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.723   2.360   2.543  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.328   2.885   2.708  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.455   2.766   1.862  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.219   3.502   3.914  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.955   4.071   4.384  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.364   5.053   3.364  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.390   4.891   5.617  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.001   2.925   4.842  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.659   2.058   3.743  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.235   2.166   3.585  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.841   3.394   4.206  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.645   3.379   5.389  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.026   2.366   6.371  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.031   1.397   5.690  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.292   0.249   6.643  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.592   0.940   4.319  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.350   0.296   3.235  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.752   0.972   3.314  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.514  -1.235   3.328  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.441  -1.583   4.356  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.951  -1.910   2.006  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.254  -1.021   0.790  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.701  -0.966   0.320  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.714  -1.741  -0.513  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.895  -3.251  -0.537  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.858  -3.664  -1.643  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.404  -3.148  -3.013  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.394  -3.518  -3.982  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.997  -4.607  -4.820  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.767  -5.811  -4.083  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.948  -6.591  -3.912  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.449  -7.141  -5.252  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.871  -7.308  -5.188  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.082  -6.205  -6.412  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.029  -6.369  -7.481  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.074  -4.761  -5.922  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.826  -3.880  -7.032  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.200  -1.597  -3.032  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.551  -0.854  -2.937  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.580  -1.219  -4.400  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.218  -1.216  -1.869  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.805   0.261  -1.824  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.187   0.491  -0.687  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.496   0.331   0.680  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.439   0.593   1.895  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.757  -0.232   1.736  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.801   2.085   2.101  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.775   2.564   1.181  0.00  0.00           O+0
HETATM   49  H   UNK     0      -7.434   3.189   2.550  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.803   1.839   1.585  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.949   1.651   3.343  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.563   5.657   3.804  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.137   5.733   2.989  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.944   4.551   2.492  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.563   5.447   6.068  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.171   5.611   5.346  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.828   4.240   6.383  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.546   2.311   5.570  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.664   4.370   5.847  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.811   1.823   6.911  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.476   2.924   7.140  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.891   1.972   5.540  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.482   0.625   7.655  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.195  -0.280   6.335  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.532  -0.468   6.702  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.388   0.215   4.537  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.700   2.060   3.213  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.243   0.769   4.271  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.444   0.608   2.552  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.436  -1.687   3.636  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.475  -2.553   4.411  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.819  -2.546   2.217  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.156  -2.604   1.704  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.451  -1.508   0.888  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.096  -0.030  -0.064  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.919  -3.727  -0.691  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.288  -3.635   0.409  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.937  -4.757  -1.663  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.870  -3.306  -1.422  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.441  -3.620  -3.255  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.048  -4.333  -5.296  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.714  -5.994  -3.401  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.712  -7.423  -3.241  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.021  -8.130  -5.445  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.164  -7.281  -6.125  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.094  -6.462  -6.814  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.879  -5.597  -8.065  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.067  -4.488  -5.544  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.842  -2.977  -6.660  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.416   0.232  -2.950  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.105  -1.108  -2.030  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.200  -1.099  -3.787  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.198  -1.572  -5.233  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.484  -0.135  -4.519  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.584  -1.661  -4.517  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.286  -1.769  -2.065  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.668   0.923  -1.702  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.314   0.544  -2.761  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.021  -0.210  -0.802  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.595   1.502  -0.786  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.264   1.118   0.706  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.570  -1.270   1.447  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.404   0.186   0.958  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.355  -0.265   2.649  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.082   2.715   1.945  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.659   2.495   1.611  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    8    6    7    4                                             
CONECT    6    5   52   53   54                                             
CONECT    7    5   55   56   57                                             
CONECT    8   12    5   58    9                                             
CONECT    9   10    8                                                       
CONECT   10   47   16   11    9                                             
CONECT   11   10   12                                                       
CONECT   12   13    8   59   11                                             
CONECT   13   14   12   60   61                                             
CONECT   14   16   13   15   62                                             
CONECT   15   14   63   64   65                                             
CONECT   16   10   17   14   66                                             
CONECT   17   16   18   19   45                                             
CONECT   18   17   67   68   69                                             
CONECT   19   20   17   21   70                                             
CONECT   20   19   71                                                       
CONECT   21   22   19   72   73                                             
CONECT   22   23   44   21   24                                             
CONECT   23   24   22   74   75                                             
CONECT   24   25   23   41   22                                             
CONECT   25   26   24   76   77                                             
CONECT   26   25   27   78   79                                             
CONECT   27   38   28   26   80                                             
CONECT   28   27   29                                                       
CONECT   29   36   30   28   81                                             
CONECT   30   31   29                                                       
CONECT   31   32   30   82   83                                             
CONECT   32   34   31   33   84                                             
CONECT   33   32   85                                                       
CONECT   34   36   32   35   86                                             
CONECT   35   34   87                                                       
CONECT   36   29   34   37   88                                             
CONECT   37   36   89                                                       
CONECT   38   27   41   39   40                                             
CONECT   39   38   90   91   92                                             
CONECT   40   38   93   94   95                                             
CONECT   41   38   24   42   96                                             
CONECT   42   41   43   97   98                                             
CONECT   43   42   44   99  100                                             
CONECT   44   22   45   43  101                                             
CONECT   45   47   44   17   46                                             
CONECT   46   45  102  103  104                                             
CONECT   47   45   10   48  105                                             
CONECT   48   47  106                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  226    0
END

RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
   -6.7227    2.3599    2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.8848    2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    2.7662    1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    3.5020    3.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    4.0707    4.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3638    5.0529    3.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    4.8907    5.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    2.9246    4.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6585    2.0579    3.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.1664    3.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8405    3.3937    4.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    3.3789    5.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0262    2.3658    6.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    1.3969    5.6904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.2493    6.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    0.9403    4.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3498    0.2958    3.2347 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7520    0.9721    3.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -1.2350    3.3276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4414   -1.5825    4.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.9101    2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -1.0208    0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7009   -0.9656    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -1.7409   -0.5125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949   -3.2510   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -3.6640   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -3.1482   -3.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3945   -3.5178   -3.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -4.6069   -4.8200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7667   -5.8108   -4.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -6.5906   -3.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -7.1406   -5.2520 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8708   -7.3077   -5.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -6.2047   -6.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0289   -6.3694   -7.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -4.7605   -5.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8256   -3.8798   -7.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.5965   -3.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5515   -0.8543   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -1.2193   -4.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.2156   -1.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8050    0.2607   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    0.4910   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    0.3312    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4389    0.5932    1.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7567   -0.2323    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    2.0849    2.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7751    2.5641    1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4343    3.1894    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8030    1.8385    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9491    1.6505    3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    5.6569    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    5.7332    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    4.5509    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    5.4474    6.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    5.6108    5.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    4.2400    6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.3109    5.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.3701    5.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    1.8229    6.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    2.9242    7.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.9722    5.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    0.6253    7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.2798    6.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.4684    6.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.2150    4.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.0599    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.7686    4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.6083    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -1.6871    3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -2.5530    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -2.5457    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -2.6040    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.5085    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.0304   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -3.7272   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -3.6353    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -4.7568   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.3062   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -3.6202   -3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -4.3329   -5.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -5.9936   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -7.4234   -3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -8.1304   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -7.2809   -6.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -6.4620   -6.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -5.5974   -8.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675   -4.4883   -5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.9765   -6.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.2319   -2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.1084   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -1.0989   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -1.5723   -5.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.1350   -4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -1.6610   -4.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -1.7694   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.9233   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    0.5440   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.2095   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    1.5018   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.1182    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.2695    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    0.1862    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.2648    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.7151    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    2.4947    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 29  1  0
 36 34  1  0
 32 34  1  0
 32 31  1  0
 26 25  1  0
 27 38  1  0
 38 41  1  0
 24 25  1  1
 27 28  1  0
 45 47  1  0
 24 23  1  0
 22 23  1  1
 47 10  1  0
 38 39  1  1
 10 16  1  0
 19 20  1  0
 16 17  1  0
 17 18  1  6
 22 44  1  0
 16 14  1  0
 31 30  1  0
 10 11  1  0
 30 29  1  0
 14 13  1  0
 32 33  1  0
 13 12  1  0
 12  8  1  0
 22 21  1  0
  8  5  1  0
 44 45  1  0
  5  6  1  0
 17 19  1  0
  5  7  1  0
 19 21  1  0
  5  4  1  6
 24 41  1  0
  8 58  1  1
 34 35  1  0
 10  9  1  6
 36 37  1  0
 47 48  1  0
 17 45  1  0
 38 40  1  0
 14 15  1  0
 24 22  1  0
 45 46  1  6
  8  9  1  0
 41 42  1  0
 12 59  1  1
 42 43  1  0
  4  2  1  0
 43 44  1  0
  2  3  2  0
 26 27  1  0
  2  1  1  0
 12 11  1  0
 29 28  1  0
 33 85  1  0
 29 81  1  6
 32 84  1  6
 34 86  1  6
 35 87  1  0
 36 88  1  1
 37 89  1  0
 31 82  1  0
 31 83  1  0
 47105  1  1
 16 66  1  1
 44101  1  6
 19 70  1  1
 21 72  1  0
 21 73  1  0
 41 96  1  6
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 25 76  1  0
 25 77  1  0
 23 74  1  0
 23 75  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 20 71  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 14 62  1  6
 13 60  1  0
 13 61  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
 48106  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 46102  1  0
 46103  1  0
 46104  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END

View in JSmol

Synonyms

Value	Source
(23R,24S)-3b-(a-L-Arabinopyranosyloxy)-16b,23:16a,24-diepoxy-9b,19-cyclo-5a-lanostane-12b,15a,25-triol 25-acetate	Generator
(23R,24S)-3b-(a-L-Arabinopyranosyloxy)-16b,23:16a,24-diepoxy-9b,19-cyclo-5a-lanostane-12b,15a,25-triol 25-acetic acid	Generator
(23R,24S)-3beta-(alpha-L-Arabinopyranosyloxy)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclo-5alpha-lanostane-12beta,15alpha,25-triol 25-acetic acid	Generator
(23R,24S)-3Β-(α-L-arabinopyranosyloxy)-16β,23:16α,24-diepoxy-9β,19-cyclo-5α-lanostane-12β,15α,25-triol 25-acetate	Generator
(23R,24S)-3Β-(α-L-arabinopyranosyloxy)-16β,23:16α,24-diepoxy-9β,19-cyclo-5α-lanostane-12β,15α,25-triol 25-acetic acid	Generator

Chemical Formula

C₃₇H₅₈O₁₁

Average Mass

678.8600 Da

Monoisotopic Mass

678.39791 Da

IUPAC Name

2-[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-3,8,8,17,19-pentamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]propan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]23O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]45C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@]12C([H])([H])[H])[C@]([H])(O3)C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)46-18(2)38)48-37(47-20)27(17)34(8)23(40)14-36-16-35(36)12-11-24(45-29-26(42)25(41)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)43/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21+,22+,23-,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1

InChI Key

DTRXWGGYGZBFKB-WLYWGJSKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea racemosa	JEOL database	Watanabe, K., et al, Chem. Pharm. Bull. 50, 121 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.48	ALOGPS
logP	2.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	170.16 m³·mol⁻¹	ChemAxon
Polarizability	75.21 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9062201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10886935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Watanabe, K., et al. (2002). Watanabe, K., et al, Chem. Pharm. Bull. 50, 121 (2002). Chem. Pharm. Bull..

Showing NP-Card for 25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside (NP0024182)

MOL for NP0024182 (25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside)

3D MOL for NP0024182 (25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside)

3D SDF for NP0024182 (25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside)

3D-SDF for NP0024182 (25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside)

PDB for NP0024182 (25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside)

3D PDB for NP0024182 (25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside)

SMILES for NP0024182 (25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside)

INCHI for NP0024182 (25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside)

Structure for NP0024182 (25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside)

3D Structure for NP0024182 (25-O-acetyl-12beta-hydroxycimigenol 3-O-alpha-L-arabinopyranoside)