Summary

IMPPAT Phytochemical identifier: IMPHY002727

Phytochemical name: Virgatic acid

Synonymous chemical names:
momordic acid, vergatic acid

External chemical identifiers:
CID:14489125, ChEBI:67945, ZINC:ZINC000033832838, FDASRS:7K3293BNX3

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Chemical structure information

SMILES:
O=C1C[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O)(C)C

InChI:
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22-,27+,28+,29-,30-/m0/s1

InChIKey:
IZWBODJDDBCDFA-DXEZAUPJSA-N

DeepSMILES:
O=CC[C@H]O)C[C@H][C@@]6C)[C@H]CC=C[C@@][C@@]6CC%10))C))C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))))C)C

Functional groups:
CC(=O)O, CC(C)=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CCC3C4CCC5CCCCC5C4=CCC3C12

Scaffold Graph/Node level:
OC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12

Scaffold Graph level:
CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.158

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Chemical structure download