Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010650

Phytochemical name: Medicagenic acid

Synonymous chemical names:
medicagenic acid

External chemical identifiers:
CID:CID_65048, ChEMBL:CHEMBL520726, ChEBI:CHEBI:167977, ZINC:ZINC000005663696, FDASRS:7X05537I17, SureChEMBL:SCHEMBL1050033, MolPort-039-337-172

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Chemical structure information

SMILES:
O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C

InChI:
InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1

InChIKey:
IDGXIXSKISLYAC-WNTKNEGGSA-N

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

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

Link to spectral information:
MSBNK-BS-BS003802, MSBNK-BS-BS003801, MSBNK-BS-BS003798, MSBNK-BS-BS003799, MSBNK-BS-BS003803, MSBNK-BS-BS003800

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: 3.132

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Chemical structure download