Summary

IMPPAT Phytochemical identifier: IMPHY010998

Phytochemical name: Chebulic acid

Synonymous chemical names:
chebulic acid, chebulic-acid

External chemical identifiers:
CID:71308174, ChEMBL:CHEMBL4129076, MolPort-046-836-827

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Chemical structure information

SMILES:
OC(=O)C[C@@H]([C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)C(=O)O

InChI:
InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1

InChIKey:
COZMWVAACFYLBI-XJEVXTIOSA-N

DeepSMILES:
OC=O)C[C@@H][C@@H][C@H]OC=O)cc6cO)ccc6)O))O)))))))C=O)O))))C=O)O

Functional groups:
CC(=O)O, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccccc21

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP-Likeness score: 1.838

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Chemical structure download