Summary

IMPPAT Phytochemical identifier: IMPHY007434

Phytochemical name: Acetoxolone

Synonymous chemical names:
3-acetyl-glycyrrhetic-acid

External chemical identifiers:
CID:94320, ChEMBL:CHEMBL207413, ChEBI:81306, ZINC:ZINC000034169081, FDASRS:CWW961Q19K, SureChEMBL:SCHEMBL135617

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C

InChI:
InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1

InChIKey:
FTQDJVZNPJRVPG-XWEVEMRCSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C)))))C

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

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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: 3.137

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Chemical structure download