Summary

IMPPAT Phytochemical identifier: IMPHY007087

Phytochemical name: Pamoic acid

Synonymous chemical names:
embonic acid

External chemical identifiers:
CID:8546, ChEMBL:CHEMBL177880, ChEBI:50186, ZINC:ZINC000000538152, FDASRS:7RRQ8QZ38N, SureChEMBL:SCHEMBL5721, MolPort-000-563-821

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Chemical structure information

SMILES:
OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O

InChI:
InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)

InChIKey:
WLJNZVDCPSBLRP-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccccc6cc%10O))CccO)cccc6cccc6)))))))C=O)O

Functional groups:
cC(=O)O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(Cc3cccc4ccccc34)cccc2c1

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC2CC1CCCC2CCCCC21

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthalenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 0.19

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Chemical structure download