NP-MRD: Showing NP-Card for Dantaxusin B (NP0025831)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:50:55 UTC

Updated at

2021-06-29 23:51:00 UTC

NP-MRD ID

NP0025831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dantaxusin B

Provided By

JEOL Database JEOL Logo

Description

Dantaxusin B is found in Taxus wallichiana and Taxus yunnanensis. Dantaxusin B was first documented in 2001 (PMID: 11520230). Based on a literature review very few articles have been published on Dantaxusin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119503D          

 82 85  0  0  0  0            999 V2000
   -3.7140   -1.0510    3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.4792    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.0323    2.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4404    1.3014    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.5222    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    3.3839    3.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.6431    2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    3.7342    2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    3.9040    2.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    3.5164    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    3.7068    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    4.2959    2.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    4.7013    3.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    4.5115    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    1.6241    0.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0397    0.9257   -0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2160   -0.6310   -0.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7434   -0.9461   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -1.1994    0.9056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3862   -2.7573    1.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0422   -3.4916    0.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1368   -3.0062    1.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1123   -1.9876    0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3590   -0.9421    1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -1.2752    2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1283    3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -2.3494    2.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.3611   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.0005   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.9926   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.2255   -2.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9890   -1.8329   -3.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.0108   -4.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -1.7751   -5.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    0.1819   -4.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.1897   -1.7908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4641   -0.4688   -2.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -3.4730   -0.8378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7642   -4.2295   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -4.3260   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -2.1088    3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.4568    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.4769    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    1.8112    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.5397    3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    3.0737    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    3.4022    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    4.4463    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    5.1682    4.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    4.8359    4.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    2.6887    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    1.5656    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.3746   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    1.1682   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -0.4511   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -2.0214   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -0.6182    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.8335    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -3.2210    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -3.0470    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -4.5414    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -3.8895    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.6323    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -2.4585    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.4538    4.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    0.6876    3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    0.2014    4.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.2171   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    0.0569   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.7810   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.1830   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -1.0960   -6.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -2.5584   -5.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -2.2064   -5.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -2.1872   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    0.1918   -3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -5.3105   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -3.9829   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -4.0917   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -4.3726   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -3.9552   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -5.3546   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 30  1  0  0  0  0
 13 14  2  0  0  0  0
 30 28  2  0  0  0  0
 28 23  1  0  0  0  0
 14  9  1  0  0  0  0
 30 31  1  0  0  0  0
 17 19  1  0  0  0  0
 31 36  1  0  0  0  0
  8  9  1  0  0  0  0
 21 20  1  0  0  0  0
  4  5  1  0  0  0  0
 20 19  1  0  0  0  0
 36 17  1  0  0  0  0
  9 10  2  0  0  0  0
 31 32  1  0  0  0  0
  5  7  1  0  0  0  0
 36 37  1  0  0  0  0
 10 11  1  0  0  0  0
 28 29  1  0  0  0  0
 17 16  1  0  0  0  0
 23 24  1  0  0  0  0
 19  2  1  0  0  0  0
 38 39  1  6  0  0  0
  2  3  1  0  0  0  0
 17 18  1  1  0  0  0
  3 15  1  0  0  0  0
 38 40  1  0  0  0  0
 15 16  1  0  0  0  0
 21 61  1  1  0  0  0
 24 25  1  0  0  0  0
 11 12  2  0  0  0  0
 25 26  1  0  0  0  0
 23 22  1  0  0  0  0
 25 27  2  0  0  0  0
  3  4  1  0  0  0  0
  7  8  2  0  0  0  0
  2  1  2  3  0  0  0
 22 21  1  0  0  0  0
 19 58  1  6  0  0  0
 12 13  1  0  0  0  0
 32 33  1  0  0  0  0
 21 38  1  0  0  0  0
 33 34  1  0  0  0  0
  5  6  2  0  0  0  0
 33 35  2  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
  3 43  1  1  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 23 64  1  6  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 31 71  1  6  0  0  0
 36 75  1  1  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 37 76  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -3.7140   -1.0510    3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.4792    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.0323    2.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4404    1.3014    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.5222    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    3.3839    3.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.6431    2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    3.7342    2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    3.9040    2.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    3.5164    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    3.7068    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    4.2959    2.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    4.7013    3.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    4.5115    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    1.6241    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    0.9257   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -0.6310   -0.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7434   -0.9461   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -1.1994    0.9056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3862   -2.7573    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -3.4916    0.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1368   -3.0062    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -1.9876    0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3590   -0.9421    1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -1.2752    2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1283    3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -2.3494    2.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.3611   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.0005   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.9926   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.2255   -2.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9890   -1.8329   -3.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.0108   -4.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -1.7751   -5.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    0.1819   -4.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.1897   -1.7908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4641   -0.4688   -2.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -3.4730   -0.8378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7642   -4.2295   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -4.3260   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -2.1088    3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.4568    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.4769    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    1.8112    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.5397    3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    3.0737    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    3.4022    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    4.4463    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    5.1682    4.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    4.8359    4.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    2.6887    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    1.5656    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.3746   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    1.1682   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -0.4511   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -2.0214   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -0.6182    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.8335    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -3.2210    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -3.0470    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -4.5414    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -3.8895    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.6323    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -2.4585    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.4538    4.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    0.6876    3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    0.2014    4.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.2171   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    0.0569   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.7810   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.1830   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -1.0960   -6.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -2.5584   -5.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -2.2064   -5.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -2.1872   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    0.1918   -3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -5.3105   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -3.9829   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -4.0917   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -4.3726   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -3.9552   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -5.3546   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 30  1  0
 13 14  2  0
 30 28  2  0
 28 23  1  0
 14  9  1  0
 30 31  1  0
 17 19  1  0
 31 36  1  0
  8  9  1  0
 21 20  1  0
  4  5  1  0
 20 19  1  0
 36 17  1  0
  9 10  2  0
 31 32  1  0
  5  7  1  0
 36 37  1  0
 10 11  1  0
 28 29  1  0
 17 16  1  0
 23 24  1  0
 19  2  1  0
 38 39  1  6
  2  3  1  0
 17 18  1  1
  3 15  1  0
 38 40  1  0
 15 16  1  0
 21 61  1  1
 24 25  1  0
 11 12  2  0
 25 26  1  0
 23 22  1  0
 25 27  2  0
  3  4  1  0
  7  8  2  0
  2  1  2  3
 22 21  1  0
 19 58  1  6
 12 13  1  0
 32 33  1  0
 21 38  1  0
 33 34  1  0
  5  6  2  0
 33 35  2  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
  3 43  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 23 64  1  6
 22 62  1  0
 22 63  1  0
 31 71  1  6
 36 75  1  1
 20 59  1  0
 20 60  1  0
 37 76  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
  1 41  1  0
  1 42  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
M  END


  Mrv1652306192119503D          

 82 85  0  0  0  0            999 V2000
   -3.7140   -1.0510    3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.4792    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.0323    2.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4404    1.3014    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.5222    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    3.3839    3.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.6431    2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    3.7342    2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    3.9040    2.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    3.5164    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    3.7068    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    4.2959    2.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    4.7013    3.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    4.5115    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    1.6241    0.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0397    0.9257   -0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2160   -0.6310   -0.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7434   -0.9461   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -1.1994    0.9056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3862   -2.7573    1.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0422   -3.4916    0.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1368   -3.0062    1.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1123   -1.9876    0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3590   -0.9421    1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -1.2752    2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1283    3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -2.3494    2.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.3611   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.0005   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.9926   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.2255   -2.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9890   -1.8329   -3.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.0108   -4.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -1.7751   -5.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    0.1819   -4.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.1897   -1.7908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4641   -0.4688   -2.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -3.4730   -0.8378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7642   -4.2295   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -4.3260   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -2.1088    3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.4568    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.4769    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    1.8112    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.5397    3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    3.0737    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    3.4022    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    4.4463    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    5.1682    4.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    4.8359    4.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    2.6887    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    1.5656    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.3746   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    1.1682   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -0.4511   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -2.0214   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -0.6182    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.8335    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -3.2210    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -3.0470    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -4.5414    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -3.8895    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.6323    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -2.4585    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.4538    4.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    0.6876    3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    0.2014    4.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.2171   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    0.0569   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.7810   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.1830   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -1.0960   -6.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -2.5584   -5.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -2.2064   -5.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -2.1872   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    0.1918   -3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -5.3105   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -3.9829   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -4.0917   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -4.3726   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -3.9552   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -5.3546   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 30  1  0  0  0  0
 13 14  2  0  0  0  0
 30 28  2  0  0  0  0
 28 23  1  0  0  0  0
 14  9  1  0  0  0  0
 30 31  1  0  0  0  0
 17 19  1  0  0  0  0
 31 36  1  0  0  0  0
  8  9  1  0  0  0  0
 21 20  1  0  0  0  0
  4  5  1  0  0  0  0
 20 19  1  0  0  0  0
 36 17  1  0  0  0  0
  9 10  2  0  0  0  0
 31 32  1  0  0  0  0
  5  7  1  0  0  0  0
 36 37  1  0  0  0  0
 10 11  1  0  0  0  0
 28 29  1  0  0  0  0
 17 16  1  0  0  0  0
 23 24  1  0  0  0  0
 19  2  1  0  0  0  0
 38 39  1  6  0  0  0
  2  3  1  0  0  0  0
 17 18  1  1  0  0  0
  3 15  1  0  0  0  0
 38 40  1  0  0  0  0
 15 16  1  0  0  0  0
 21 61  1  1  0  0  0
 24 25  1  0  0  0  0
 11 12  2  0  0  0  0
 25 26  1  0  0  0  0
 23 22  1  0  0  0  0
 25 27  2  0  0  0  0
  3  4  1  0  0  0  0
  7  8  2  0  0  0  0
  2  1  2  3  0  0  0
 22 21  1  0  0  0  0
 19 58  1  6  0  0  0
 12 13  1  0  0  0  0
 32 33  1  0  0  0  0
 21 38  1  0  0  0  0
 33 34  1  0  0  0  0
  5  6  2  0  0  0  0
 33 35  2  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
  3 43  1  1  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 23 64  1  6  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 31 71  1  6  0  0  0
 36 75  1  1  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 37 76  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C2=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[C@]3([H])C(=C([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])([H])[C@@]13C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O7/c1-19-25-17-24-18-27(38-21(3)34)20(2)29(32(24,5)6)30(39-22(4)35)31(37)33(25,7)16-15-26(19)40-28(36)14-13-23-11-9-8-10-12-23/h8-14,24-27,30-31,37H,1,15-18H2,2-7H3/b14-13+/t24-,25-,26+,27+,30-,31+,33-/m1/s1

> <INCHI_KEY>
VVMABQZMSXOGOO-ARASHVSRSA-N

> <FORMULA>
C33H42O7

> <MOLECULAR_WEIGHT>
550.692

> <EXACT_MASS>
550.293053692

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.387599289532524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,8R,9R,10R,13S)-10,13-bis(acetyloxy)-9-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
5.079860497666667

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.64562818497933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.391202231890041

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
151.78260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,8R,9R,10R,13S)-10,13-bis(acetyloxy)-9-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -3.7140   -1.0510    3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.4792    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.0323    2.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4404    1.3014    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.5222    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    3.3839    3.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.6431    2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    3.7342    2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    3.9040    2.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    3.5164    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    3.7068    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    4.2959    2.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    4.7013    3.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    4.5115    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    1.6241    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    0.9257   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -0.6310   -0.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7434   -0.9461   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -1.1994    0.9056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3862   -2.7573    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -3.4916    0.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1368   -3.0062    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -1.9876    0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3590   -0.9421    1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -1.2752    2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1283    3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -2.3494    2.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.3611   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.0005   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.9926   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.2255   -2.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9890   -1.8329   -3.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.0108   -4.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -1.7751   -5.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    0.1819   -4.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.1897   -1.7908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4641   -0.4688   -2.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -3.4730   -0.8378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7642   -4.2295   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -4.3260   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -2.1088    3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.4568    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.4769    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    1.8112    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.5397    3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    3.0737    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    3.4022    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    4.4463    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    5.1682    4.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    4.8359    4.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    2.6887    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    1.5656    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.3746   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    1.1682   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -0.4511   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -2.0214   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -0.6182    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.8335    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -3.2210    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -3.0470    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -4.5414    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -3.8895    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.6323    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -2.4585    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.4538    4.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    0.6876    3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    0.2014    4.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.2171   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    0.0569   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.7810   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.1830   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -1.0960   -6.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -2.5584   -5.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -2.2064   -5.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -2.1872   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    0.1918   -3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -5.3105   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -3.9829   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -4.0917   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -4.3726   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -3.9552   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -5.3546   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 30  1  0
 13 14  2  0
 30 28  2  0
 28 23  1  0
 14  9  1  0
 30 31  1  0
 17 19  1  0
 31 36  1  0
  8  9  1  0
 21 20  1  0
  4  5  1  0
 20 19  1  0
 36 17  1  0
  9 10  2  0
 31 32  1  0
  5  7  1  0
 36 37  1  0
 10 11  1  0
 28 29  1  0
 17 16  1  0
 23 24  1  0
 19  2  1  0
 38 39  1  6
  2  3  1  0
 17 18  1  1
  3 15  1  0
 38 40  1  0
 15 16  1  0
 21 61  1  1
 24 25  1  0
 11 12  2  0
 25 26  1  0
 23 22  1  0
 25 27  2  0
  3  4  1  0
  7  8  2  0
  2  1  2  3
 22 21  1  0
 19 58  1  6
 12 13  1  0
 32 33  1  0
 21 38  1  0
 33 34  1  0
  5  6  2  0
 33 35  2  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
  3 43  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 23 64  1  6
 22 62  1  0
 22 63  1  0
 31 71  1  6
 36 75  1  1
 20 59  1  0
 20 60  1  0
 37 76  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
  1 41  1  0
  1 42  1  0
 34 72  1  0
 34 73  1  0
 34 74  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      -3.714  -1.051   3.172  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.044  -0.479   2.154  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.852   1.032   2.143  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.440   1.301   2.142  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.081   2.522   2.606  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.817   3.384   3.056  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.381   2.643   2.459  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.022   3.734   2.902  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.477   3.904   2.807  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.203   3.516   1.673  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.585   3.707   1.615  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.254   4.296   2.686  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.540   4.701   3.812  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.158   4.511   3.870  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.499   1.624   0.889  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.040   0.926  -0.396  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.216  -0.631  -0.386  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.743  -0.946  -0.296  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.476  -1.199   0.906  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.386  -2.757   1.038  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.042  -3.492   0.665  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.137  -3.006   1.545  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.112  -1.988   0.901  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.359  -0.942   1.869  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.228  -1.275   2.865  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.401  -0.128   3.812  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.801  -2.349   2.979  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.586  -1.361  -0.391  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.150   0.001  -0.713  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.365  -1.993  -1.140  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.219  -1.226  -2.132  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.989  -1.833  -3.422  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.081  -1.011  -4.499  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.812  -1.775  -5.757  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.354   0.182  -4.453  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.748  -1.190  -1.791  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.464  -0.469  -2.826  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.676  -3.473  -0.838  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.764  -4.229  -1.648  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.597  -4.326  -1.141  0.00  0.00           C+0
HETATM   41  H   UNK     0      -3.942  -2.109   3.222  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.092  -0.457   4.001  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.312   1.477   3.035  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.895   1.811   1.997  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.473   4.540   3.387  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.701   3.074   0.816  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.139   3.402   0.731  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.330   4.446   2.641  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.059   5.168   4.646  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.618   4.836   4.758  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.251   2.689   0.803  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.590   1.566   0.973  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.595   1.375  -1.228  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.983   1.168  -0.566  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.301  -0.451  -1.099  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.931  -2.021  -0.385  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.197  -0.618   0.642  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.451  -0.834   0.878  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.224  -3.221   0.511  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.537  -3.047   2.082  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.216  -4.541   0.948  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.734  -3.890   1.813  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.245  -2.632   2.504  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.074  -2.458   0.663  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.997  -0.454   4.670  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.925   0.688   3.310  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.426   0.201   4.180  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.129   0.217  -1.785  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.205   0.057  -0.422  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.599   0.781  -0.182  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.893  -0.183  -2.182  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.868  -1.096  -6.613  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.563  -2.558  -5.883  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.192  -2.206  -5.721  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.156  -2.187  -1.907  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.863   0.192  -3.228  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.695  -5.311  -1.465  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.788  -3.983  -1.373  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.648  -4.092  -2.726  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.777  -4.373  -2.223  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.521  -3.955  -0.697  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.474  -5.355  -0.781  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2   19    3    1                                                  
CONECT    3    2   15    4   43                                             
CONECT    4    5    3                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   44                                                  
CONECT    8    9    7   45                                                  
CONECT    9   14    8   10                                                  
CONECT   10    9   11   46                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13   48                                                  
CONECT   13   14   12   49                                                  
CONECT   14   13    9   50                                                  
CONECT   15    3   16   51   52                                             
CONECT   16   17   15   53   54                                             
CONECT   17   19   36   16   18                                             
CONECT   18   17   55   56   57                                             
CONECT   19   17   20    2   58                                             
CONECT   20   21   19   59   60                                             
CONECT   21   20   61   22   38                                             
CONECT   22   23   21   62   63                                             
CONECT   23   28   24   22   64                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   65   66   67                                             
CONECT   27   25                                                            
CONECT   28   30   23   29                                                  
CONECT   29   28   68   69   70                                             
CONECT   30   38   28   31                                                  
CONECT   31   30   36   32   71                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   72   73   74                                             
CONECT   35   33                                                            
CONECT   36   31   17   37   75                                             
CONECT   37   36   76                                                       
CONECT   38   30   39   40   21                                             
CONECT   39   38   77   78   79                                             
CONECT   40   38   80   81   82                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
   -3.7140   -1.0510    3.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.4792    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.0323    2.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4404    1.3014    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.5222    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    3.3839    3.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.6431    2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    3.7342    2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    3.9040    2.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    3.5164    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    3.7068    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    4.2959    2.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    4.7013    3.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    4.5115    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    1.6241    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    0.9257   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -0.6310   -0.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7434   -0.9461   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -1.1994    0.9056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3862   -2.7573    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -3.4916    0.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1368   -3.0062    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -1.9876    0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3590   -0.9421    1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -1.2752    2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1283    3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -2.3494    2.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.3611   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.0005   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.9926   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.2255   -2.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9890   -1.8329   -3.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.0108   -4.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -1.7751   -5.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    0.1819   -4.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.1897   -1.7908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4641   -0.4688   -2.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -3.4730   -0.8378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7642   -4.2295   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -4.3260   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -2.1088    3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.4568    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.4769    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    1.8112    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.5397    3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    3.0737    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    3.4022    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    4.4463    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    5.1682    4.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    4.8359    4.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    2.6887    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    1.5656    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.3746   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    1.1682   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -0.4511   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -2.0214   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -0.6182    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.8335    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -3.2210    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -3.0470    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -4.5414    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -3.8895    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.6323    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -2.4585    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.4538    4.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    0.6876    3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    0.2014    4.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.2171   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    0.0569   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.7810   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.1830   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -1.0960   -6.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -2.5584   -5.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -2.2064   -5.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -2.1872   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    0.1918   -3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -5.3105   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -3.9829   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -4.0917   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -4.3726   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -3.9552   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -5.3546   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 30  1  0
 13 14  2  0
 30 28  2  0
 28 23  1  0
 14  9  1  0
 30 31  1  0
 17 19  1  0
 31 36  1  0
  8  9  1  0
 21 20  1  0
  4  5  1  0
 20 19  1  0
 36 17  1  0
  9 10  2  0
 31 32  1  0
  5  7  1  0
 36 37  1  0
 10 11  1  0
 28 29  1  0
 17 16  1  0
 23 24  1  0
 19  2  1  0
 38 39  1  6
  2  3  1  0
 17 18  1  1
  3 15  1  0
 38 40  1  0
 15 16  1  0
 21 61  1  1
 24 25  1  0
 11 12  2  0
 25 26  1  0
 23 22  1  0
 25 27  2  0
  3  4  1  0
  7  8  2  0
  2  1  2  3
 22 21  1  0
 19 58  1  6
 12 13  1  0
 32 33  1  0
 21 38  1  0
 33 34  1  0
  5  6  2  0
 33 35  2  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
  3 43  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 23 64  1  6
 22 62  1  0
 22 63  1  0
 31 71  1  6
 36 75  1  1
 20 59  1  0
 20 60  1  0
 37 76  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
  1 41  1  0
  1 42  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
M  END

View in JSmol

Synonyms

Value	Source
5alpha-Cinnamoyloxy-9alpha-hydroxy-10beta,13alpha-diacetoxytaxa-4(20),11-diene	MeSH

Chemical Formula

C₃₃H₄₂O₇

Average Mass

550.6920 Da

Monoisotopic Mass

550.29305 Da

IUPAC Name

(1R,3R,5S,8R,9R,10R,13S)-10,13-bis(acetyloxy)-9-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,3R,5S,8R,9R,10R,13S)-10,13-bis(acetyloxy)-9-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C2=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[C@]3([H])C(=C([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])([H])[C@@]13C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H42O7/c1-19-25-17-24-18-27(38-21(3)34)20(2)29(32(24,5)6)30(39-22(4)35)31(37)33(25,7)16-15-26(19)40-28(36)14-13-23-11-9-8-10-12-23/h8-14,24-27,30-31,37H,1,15-18H2,2-7H3/b14-13+/t24-,25-,26+,27+,30-,31+,33-/m1/s1

InChI Key

VVMABQZMSXOGOO-ARASHVSRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Taxus wallichiana	LOTUS Database	35616633
Taxus wallichiana var. yunnanensis	JEOL database	Shinozaki, Y., et al, J. Nat. Prod. 64, 1073 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Cinnamic acid ester
Cinnamic acid or derivatives
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	5.03	ALOGPS
logP	5.08	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.65	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.78 m³·mol⁻¹	ChemAxon
Polarizability	60.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

9192278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11017094

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shinozaki Y, Fukamiya N, Fukushima M, Okano M, Nehira T, Tagahara K, Zhang SX, Zhang DC, Lee KH: Dantaxusins A and B, two new taxoids from Taxus yunnanensis. J Nat Prod. 2001 Aug;64(8):1073-6. doi: 10.1021/np0100643. [PubMed:11520230 ]
Shinozaki, Y., et al. (2001). Shinozaki, Y., et al, J. Nat. Prod. 64, 1073 (2001). J. Nat. Prod..

Showing NP-Card for Dantaxusin B (NP0025831)

MOL for NP0025831 (Dantaxusin B)

3D MOL for NP0025831 (Dantaxusin B)

3D SDF for NP0025831 (Dantaxusin B)

3D-SDF for NP0025831 (Dantaxusin B)

PDB for NP0025831 (Dantaxusin B)

3D PDB for NP0025831 (Dantaxusin B)

SMILES for NP0025831 (Dantaxusin B)

INCHI for NP0025831 (Dantaxusin B)

Structure for NP0025831 (Dantaxusin B)

3D Structure for NP0025831 (Dantaxusin B)