NP-MRD: Showing NP-Card for (1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0227493)

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Record Information

Version

2.0

Created at

2022-09-06 06:49:52 UTC

Updated at

2022-09-06 06:49:52 UTC

NP-MRD ID

NP0227493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Description

27-Cis-p-Coumaroylcylicodiscic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is found in Melilotus messanensis. Based on a literature review very few articles have been published on 27-cis-p-Coumaroylcylicodiscic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062208492D          

 45 50  0  0  1  0            999 V2000
    1.9163   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855   -4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -5.0558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -5.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -5.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -7.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -7.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -7.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -8.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -7.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   -8.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -9.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -9.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -4.3603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7350   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 30 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  6  0  0  0
 27 45  1  0  0  0  0
 45  4  1  6  0  0  0
  7 45  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    1.2112    4.0051   -3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    4.0730   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    3.7246   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    4.4820   -1.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2086    5.5627   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    5.1371    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    4.2194    1.0884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3396    5.0140    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    6.2780    0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    4.4922    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2731    1.8852    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    1.1600    0.6660 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8826   -1.0152    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3006   -1.8317    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.6214    2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201   -2.8395    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -3.0181    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -3.3473    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2003   -3.5176   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -3.8567   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -3.3523   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -3.0122   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    2.3023   -0.2931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7389    1.7426   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.8878   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -0.1758   -0.5798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9071   -1.2053   -0.5298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2343   -0.6516   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -1.7136   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -2.9567   -2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -3.7098   -0.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4707   -3.4360   -0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  6
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  6
 36 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  6
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  1
 10 56  1  0
M  END


  Mrv1652309062208492D          

 45 50  0  0  1  0            999 V2000
    1.9163   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855   -4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -5.0558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -5.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -5.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -7.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -7.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -7.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -8.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -7.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   -8.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -9.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -9.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -4.3603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7350   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 30 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  6  0  0  0
 27 45  1  0  0  0  0
 45  4  1  6  0  0  0
  7 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(COC(=O)\C=C/C4=CC=C(O)C=C4)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O6/c1-24(2)27-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-25-7-10-26(40)11-8-25)28(33(27)38)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-11,14,27-31,33,40-41H,1,12-13,15-23H2,2-6H3,(H,43,44)/b14-9-/t27-,28+,29-,30+,31-,33+,36-,37+,38-,39-/m0/s1

> <INCHI_KEY>
QVDWZHZEKAIMQB-KIFCVSEDSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.0763036572398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-2-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_LOGP>
8.089293319666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398662949563413

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.49050399943843

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351234269809072

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
175.94880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-2-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       3.577  -5.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.105  -5.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.977  -4.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.762  -6.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.346  -7.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.484  -9.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.985  -9.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.061 -10.670   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.666 -12.086   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.468 -10.485   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.735 -10.783   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.275 -10.806   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.065  -9.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.814 -10.830   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.024 -12.151   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.774 -13.497   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.314 -13.520   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.984 -14.818   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.733 -16.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.273 -16.187   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.063 -14.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.603 -14.889   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.353 -16.234   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.893 -16.257   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.563 -17.556   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.023 -17.532   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.315  -8.139   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.105  -6.817   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.645  -6.841   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.395  -8.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.935  -8.209   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.185  -6.864   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.725  -6.888   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.265  -6.911   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.014  -8.256   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.554  -8.280   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.224  -9.578   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.663 -10.127   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.934 -11.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.684  -9.555   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.894 -10.876   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.354 -10.853   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.605  -9.508   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.742 -11.042   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.775  -8.116   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11   45                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   27   43                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
CONECT   27   13   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32   33   40                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   31   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   30   13   44                                             
CONECT   44   43                                                            
CONECT   45   27    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
27-cis-p-Coumaroylcylicodiscate	Generator

Chemical Formula

C₃₉H₅₄O₆

Average Mass

618.8550 Da

Monoisotopic Mass

618.39204 Da

IUPAC Name

(1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-2-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(COC(=O)\C=C/C4=CC=C(O)C=C4)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O

InChI Identifier

InChI=1S/C39H54O6/c1-24(2)27-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-25-7-10-26(40)11-8-25)28(33(27)38)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-11,14,27-31,33,40-41H,1,12-13,15-23H2,2-6H3,(H,43,44)/b14-9-/t27-,28+,29-,30+,31-,33+,36-,37+,38-,39-/m0/s1

InChI Key

QVDWZHZEKAIMQB-KIFCVSEDSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Melilotus messanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
18-oxosteroid
18-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Coumaric acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	8.09	ChemAxon
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	175.95 m³·mol⁻¹	ChemAxon
Polarizability	71.08 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102317064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0227493)

MOL for NP0227493 ((1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D MOL for NP0227493 ((1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D SDF for NP0227493 ((1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D-SDF for NP0227493 ((1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

PDB for NP0227493 ((1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D PDB for NP0227493 ((1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

SMILES for NP0227493 ((1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

INCHI for NP0227493 ((1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

Structure for NP0227493 ((1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D Structure for NP0227493 ((1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a-({[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)