NP-MRD: Showing NP-Card for 25-methoxyporicoic acid A (NP0008725)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 06:14:53 UTC

Updated at

2021-07-15 17:01:14 UTC

NP-MRD ID

NP0008725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-methoxyporicoic acid A

Provided By

NPAtlas

Description

25-methoxyporicoic acid A is found in Poria and Poria cocos . 25-methoxyporicoic acid A was first documented in 2009 (PMID: 19746919). Based on a literature review very few articles have been published on 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methoxy-6-methyl-5-methylideneheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119573D          

 86 88  0  0  0  0            999 V2000
   -6.7024   -0.8137    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -0.1722    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007    0.1921   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.1608    0.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5630    1.6941    0.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1594    1.9059    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.9704    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.3012    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -1.2855    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -1.1245    0.9957 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573    0.2804    0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1273    0.5609   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.7603    1.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7187    0.4604    1.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1283   -0.9613    0.9799 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5767   -1.1355    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8630   -0.7142   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.4511   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -0.5789   -1.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0410    0.4328   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -1.9143   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.2170   -2.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068   -0.0817   -2.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.0788    2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    1.9654    1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.6716    3.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    2.3047    1.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5713    2.9082    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    2.5333    1.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8972    1.2058    1.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8960    1.0595    2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.3977   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6136    0.5500   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -1.8089   -0.7823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2092   -2.3929   -1.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7179   -1.9667   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860   -1.1407   -3.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -2.5246   -3.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871   -1.1198    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445   -1.0392    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8046   -0.6630   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6602    0.4773   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8321    0.9758   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276   -0.1042    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676    2.1475   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    2.1287    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    2.8482    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.2150   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -1.4432    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -1.8158    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -0.3562   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.9485   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.3110   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    0.4792    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    0.9964    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.5043    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.4547    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -0.7132    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -2.2474    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.5246   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -0.1392   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670    1.4084   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    0.1014   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    0.6890    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -1.6850   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -2.4738   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426   -2.5119   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -1.0146   -2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2686    0.7352   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789    0.1069   -4.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.0203    3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.6256    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    3.8517    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    2.9695    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    3.2572    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    1.8412    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.0999    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    1.2661    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.0022   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.4133   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    1.0221   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.0142   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -2.4034    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -3.5118   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230   -2.4777   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7538   -1.9584   -2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
  8 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 32  4  1  0  0  0  0
 30  7  1  0  0  0  0
 30 11  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  1  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  1  0  0  0
 14 55  1  6  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  6  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 38 86  1  0  0  0  0
M  END

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
   -6.7024   -0.8137    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -0.1722    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007    0.1921   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.1608    0.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5630    1.6941    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    1.9059    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.9704    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.3012    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -1.2855    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -1.1245    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    0.2804    0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1273    0.5609   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.7603    1.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7187    0.4604    1.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1283   -0.9613    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -1.1355    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.7142   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.4511   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -0.5789   -1.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0410    0.4328   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -1.9143   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.2170   -2.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068   -0.0817   -2.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.0788    2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    1.9654    1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.6716    3.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    2.3047    1.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5713    2.9082    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    2.5333    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    1.2058    1.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8960    1.0595    2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.3977   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6136    0.5500   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -1.8089   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -2.3929   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -1.9667   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860   -1.1407   -3.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -2.5246   -3.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871   -1.1198    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445   -1.0392    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8046   -0.6630   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6602    0.4773   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8321    0.9758   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276   -0.1042    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676    2.1475   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    2.1287    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    2.8482    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.2150   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -1.4432    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -1.8158    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -0.3562   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.9485   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.3110   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    0.4792    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    0.9964    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.5043    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.4547    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -0.7132    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -2.2474    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.5246   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -0.1392   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670    1.4084   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    0.1014   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    0.6890    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -1.6850   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -2.4738   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426   -2.5119   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -1.0146   -2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2686    0.7352   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789    0.1069   -4.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.0203    3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.6256    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    3.8517    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    2.9695    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    3.2572    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    1.8412    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.0999    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    1.2661    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.0022   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.4133   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    1.0221   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.0142   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -2.4034    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -3.5118   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230   -2.4777   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7538   -1.9584   -2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  6
 22 23  1  0
 14 24  1  0
 24 25  2  0
 24 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  1
  8 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 32  4  1  0
 30  7  1  0
 30 11  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  1
  5 45  1  0
  5 46  1  0
  6 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
M  END


  Mrv1652307012119573D          

 86 88  0  0  0  0            999 V2000
   -6.7024   -0.8137    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -0.1722    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007    0.1921   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.1608    0.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5630    1.6941    0.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1594    1.9059    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.9704    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.3012    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -1.2855    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -1.1245    0.9957 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573    0.2804    0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1273    0.5609   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.7603    1.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7187    0.4604    1.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1283   -0.9613    0.9799 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5767   -1.1355    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8630   -0.7142   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.4511   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -0.5789   -1.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0410    0.4328   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -1.9143   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.2170   -2.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068   -0.0817   -2.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.0788    2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    1.9654    1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.6716    3.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    2.3047    1.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5713    2.9082    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    2.5333    1.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8972    1.2058    1.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8960    1.0595    2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.3977   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6136    0.5500   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -1.8089   -0.7823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2092   -2.3929   -1.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7179   -1.9667   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860   -1.1407   -3.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -2.5246   -3.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871   -1.1198    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445   -1.0392    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8046   -0.6630   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6602    0.4773   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8321    0.9758   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276   -0.1042    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676    2.1475   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    2.1287    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    2.8482    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.2150   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -1.4432    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -1.8158    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -0.3562   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.9485   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.3110   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    0.4792    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    0.9964    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.5043    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.4547    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -0.7132    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -2.2474    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.5246   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -0.1392   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670    1.4084   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    0.1014   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    0.6890    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -1.6850   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -2.4738   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426   -2.5119   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -1.0146   -2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2686    0.7352   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789    0.1069   -4.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.0203    3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.6256    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    3.8517    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    2.9695    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    3.2572    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    1.8412    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.0999    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    1.2661    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.0022   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.4133   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    1.0221   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.0142   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -2.4034    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -3.5118   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230   -2.4777   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7538   -1.9584   -2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
  8 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 32  4  1  0  0  0  0
 30  7  1  0  0  0  0
 30 11  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  1  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  1  0  0  0
 14 55  1  6  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  6  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 38 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008725

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-19(2)22-12-13-24-23(30(22,6)16-15-26(34)35)14-17-31(7)27(25(33)18-32(24,31)8)21(28(36)37)11-10-20(3)29(4,5)38-9/h13-14,21-22,25,27,33H,1,3,10-12,15-18H2,2,4-9H3,(H,34,35)(H,36,37)/t21-,22-,25+,27-,30-,31+,32-/m0/s1

> <INCHI_KEY>
VZIHBVSTTFISKH-YCTFAFAKSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.73

> <EXACT_MASS>
528.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.057142397779536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methoxy-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
4.815754468333333

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0268180582622

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.424052624301027

> <JCHEM_PKA_STRONGEST_BASIC>
-2.854678297749582

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
150.71000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-6-methoxy-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
   -6.7024   -0.8137    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -0.1722    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007    0.1921   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.1608    0.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5630    1.6941    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    1.9059    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.9704    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.3012    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -1.2855    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -1.1245    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    0.2804    0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1273    0.5609   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.7603    1.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7187    0.4604    1.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1283   -0.9613    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -1.1355    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.7142   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.4511   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -0.5789   -1.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0410    0.4328   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -1.9143   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.2170   -2.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068   -0.0817   -2.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.0788    2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    1.9654    1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.6716    3.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    2.3047    1.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5713    2.9082    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    2.5333    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    1.2058    1.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8960    1.0595    2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.3977   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6136    0.5500   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -1.8089   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -2.3929   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -1.9667   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860   -1.1407   -3.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -2.5246   -3.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871   -1.1198    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445   -1.0392    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8046   -0.6630   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6602    0.4773   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8321    0.9758   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276   -0.1042    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676    2.1475   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    2.1287    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    2.8482    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.2150   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -1.4432    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -1.8158    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -0.3562   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.9485   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.3110   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    0.4792    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    0.9964    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.5043    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.4547    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -0.7132    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -2.2474    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.5246   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -0.1392   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670    1.4084   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    0.1014   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    0.6890    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -1.6850   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -2.4738   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426   -2.5119   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -1.0146   -2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2686    0.7352   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789    0.1069   -4.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.0203    3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.6256    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    3.8517    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    2.9695    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    3.2572    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    1.8412    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.0999    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    1.2661    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.0022   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.4133   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    1.0221   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.0142   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -2.4034    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -3.5118   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230   -2.4777   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7538   -1.9584   -2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  6
 22 23  1  0
 14 24  1  0
 24 25  2  0
 24 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  1
  8 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 32  4  1  0
 30  7  1  0
 30 11  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  1
  5 45  1  0
  5 46  1  0
  6 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.702  -0.814   1.653  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.188  -0.172   0.600  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.101   0.192  -0.494  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.781   0.161   0.614  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.563   1.694   0.604  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.159   1.906   1.100  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.235   0.970   0.935  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.493  -0.301   0.278  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.624  -1.286   0.286  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.292  -1.125   0.996  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.157   0.280   0.793  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.127   0.561  -0.695  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.353   0.760   1.478  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.719   0.460   1.034  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.128  -0.961   0.980  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.577  -1.135   0.525  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.863  -0.714  -0.838  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.958  -0.451  -1.728  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.316  -0.579  -1.219  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.041   0.433  -0.390  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.021  -1.914  -1.086  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.401  -0.217  -2.557  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.707  -0.082  -2.960  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.628   1.079   2.102  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.463   1.965   1.812  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.548   0.672   3.416  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.179   2.305   1.380  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.571   2.908   2.553  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.297   2.533   1.148  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.897   1.206   1.450  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.896   1.060   2.954  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.860  -0.398  -0.415  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.614   0.550  -1.597  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.003  -1.809  -0.782  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.209  -2.393  -1.353  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.718  -1.967  -2.637  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.186  -1.141  -3.401  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.918  -2.525  -3.077  0.00  0.00           O+0
HETATM   39  H   UNK     0      -6.087  -1.120   2.510  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.745  -1.039   1.669  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.805  -0.663  -0.752  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.660   0.477  -1.439  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.832   0.976  -0.113  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.328  -0.104   1.637  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.768   2.147  -0.355  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.233   2.129   1.373  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.955   2.848   1.589  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.805  -2.215  -0.181  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.449  -1.443   2.032  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.374  -1.816   0.459  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.080  -0.356  -1.283  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.105   0.949  -1.061  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.612   1.311  -0.988  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.274   0.479   2.556  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.044   0.996   0.121  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.553  -1.504   0.190  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.061  -1.455   1.966  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.274  -0.713   1.283  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.793  -2.247   0.565  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.910  -0.525  -1.535  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.243  -0.139  -2.724  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.167   1.408  -0.933  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.084   0.101  -0.140  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.549   0.689   0.556  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.109  -1.685  -0.922  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.700  -2.474  -0.184  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.943  -2.512  -2.007  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.303  -1.015  -2.849  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.269   0.735  -2.507  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.679   0.107  -4.073  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.911  -0.020   3.735  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.784   2.626   0.501  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.357   3.852   2.498  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.536   2.970   0.184  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.703   3.257   1.917  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.289   1.841   3.465  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.567   0.100   3.334  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.951   1.266   3.304  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.964  -0.002  -2.305  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.954   1.413  -1.272  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.492   1.022  -1.998  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.172  -2.014  -1.551  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.777  -2.403   0.159  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.967  -3.512  -1.486  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.023  -2.478  -0.563  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.754  -1.958  -2.871  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   41   42   43                                             
CONECT    4    2    5   32   44                                             
CONECT    5    4    6   45   46                                             
CONECT    6    5    7   47                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10   48                                                  
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   13   30                                             
CONECT   12   11   51   52   53                                             
CONECT   13   11   14   27   54                                             
CONECT   14   13   15   24   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   60   61                                                  
CONECT   19   17   20   21   22                                             
CONECT   20   19   62   63   64                                             
CONECT   21   19   65   66   67                                             
CONECT   22   19   23                                                       
CONECT   23   22   68   69   70                                             
CONECT   24   14   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   71                                                       
CONECT   27   13   28   29   72                                             
CONECT   28   27   73                                                       
CONECT   29   27   30   74   75                                             
CONECT   30   29   31    7   11                                             
CONECT   31   30   76   77   78                                             
CONECT   32    8   33   34    4                                             
CONECT   33   32   79   80   81                                             
CONECT   34   32   35   82   83                                             
CONECT   35   34   36   84   85                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   86                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

RDKit          3D

86 88  0  0  0  0  0  0  0  0999 V2000
   -6.7024   -0.8137    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -0.1722    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007    0.1921   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.1608    0.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5630    1.6941    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    1.9059    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.9704    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.3012    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -1.2855    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -1.1245    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    0.2804    0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1273    0.5609   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.7603    1.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7187    0.4604    1.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1283   -0.9613    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -1.1355    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.7142   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.4511   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -0.5789   -1.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0410    0.4328   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -1.9143   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.2170   -2.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068   -0.0817   -2.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.0788    2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    1.9654    1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.6716    3.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    2.3047    1.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5713    2.9082    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    2.5333    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    1.2058    1.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8960    1.0595    2.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.3977   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6136    0.5500   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -1.8089   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -2.3929   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7179   -1.9667   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860   -1.1407   -3.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -2.5246   -3.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871   -1.1198    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445   -1.0392    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8046   -0.6630   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6602    0.4773   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8321    0.9758   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276   -0.1042    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676    2.1475   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    2.1287    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    2.8482    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.2150   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -1.4432    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -1.8158    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -0.3562   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.9485   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.3110   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    0.4792    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    0.9964    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.5043    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.4547    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -0.7132    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -2.2474    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.5246   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -0.1392   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670    1.4084   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    0.1014   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    0.6890    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -1.6850   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -2.4738   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426   -2.5119   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -1.0146   -2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2686    0.7352   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789    0.1069   -4.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.0203    3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.6256    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    3.8517    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    2.9695    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    3.2572    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    1.8412    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.0999    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    1.2661    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.0022   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.4133   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    1.0221   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.0142   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -2.4034    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -3.5118   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230   -2.4777   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7538   -1.9584   -2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  6
 22 23  1  0
 14 24  1  0
 24 25  2  0
 24 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  1
  8 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 32  4  1  0
 30  7  1  0
 30 11  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  1
  5 45  1  0
  5 46  1  0
  6 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(2R,3R,3AR,6S,7S,9BR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,6H,7H,8H,9BH-cyclopenta[a]naphthalen-3-yl]-6-methoxy-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₂H₄₈O₆

Average Mass

528.7300 Da

Monoisotopic Mass

528.34509 Da

IUPAC Name

(2S)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methoxy-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2S)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-6-methoxy-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

COC(C)(C)C(=C)CCC([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O

InChI Identifier

InChI=1S/C32H48O6/c1-19(2)22-12-13-24-23(30(22,6)16-15-26(34)35)14-17-31(7)27(25(33)18-32(24,31)8)21(28(36)37)11-10-20(3)29(4,5)38-9/h13-14,21-22,25,27,33H,1,3,10-12,15-18H2,2,4-9H3,(H,34,35)(H,36,37)/t21?,22-,25+,27-,30-,31+,32-/m0/s1

InChI Key

VZIHBVSTTFISKH-YCTFAFAKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Poria	NPAtlas	19746919
Wolfiporia cocos	-	KNApSAcK

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	5.49	ALOGPS
logP	4.82	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	150.71 m³·mol⁻¹	ChemAxon
Polarizability	61.06 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA002613

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583819

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Akihisa T, Uchiyama E, Kikuchi T, Tokuda H, Suzuki T, Kimura Y: Anti-tumor-promoting effects of 25-methoxyporicoic acid A and other triterpene acids from Poria cocos. J Nat Prod. 2009 Oct;72(10):1786-92. doi: 10.1021/np9003239. [PubMed:19746919 ]

Showing NP-Card for 25-methoxyporicoic acid A (NP0008725)

MOL for NP0008725 (25-methoxyporicoic acid A)

3D MOL for NP0008725 (25-methoxyporicoic acid A)

3D SDF for NP0008725 (25-methoxyporicoic acid A)

3D-SDF for NP0008725 (25-methoxyporicoic acid A)

PDB for NP0008725 (25-methoxyporicoic acid A)

3D PDB for NP0008725 (25-methoxyporicoic acid A)

SMILES for NP0008725 (25-methoxyporicoic acid A)

INCHI for NP0008725 (25-methoxyporicoic acid A)

Structure for NP0008725 (25-methoxyporicoic acid A)

3D Structure for NP0008725 (25-methoxyporicoic acid A)