Summary

IMPPAT Phytochemical identifier: IMPHY015709

Phytochemical name: 28-Hydroxyglycyrrhetic acid

Synonymous chemical names:
glycyrrhetic acid, 28-hydroxy

External chemical identifiers:
CID:76064992, ChEBI:168613

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Chemical structure information

SMILES:
OCC12CCC(CC2C2=CC(=O)C3C(C2(CC1)C)(C)CCC1C3(C)CCC(C1(C)C)O)(C)C(=O)O

InChI:
InChI=1S/C30H46O5/c1-25(2)21-7-10-29(6)23(27(21,4)9-8-22(25)33)20(32)15-18-19-16-26(3,24(34)35)11-13-30(19,17-31)14-12-28(18,29)5/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)

InChIKey:
CWCIIDUCIPKOCX-UHFFFAOYSA-N

DeepSMILES:
OCCCCCCC6C=CC=O)CCC6CC%14))C))C)CCCC6C)CCCC6C)C))O)))))))))))))))C)C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

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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: 3.22

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Chemical structure download