Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007177

Phytochemical name: 2,5-Dihydroxy-6,7-dimethoxyphenanthrene-4-carboxylic acid

Synonymous chemical names:
Ochrolic acid, ochrolic acid

External chemical identifiers:
CID:CID_71355915

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Chemical structure information

SMILES:
COc1c(OC)cc2c(c1O)c1c(cc2)cc(cc1C(=O)O)O

InChI:
InChI=1S/C17H14O6/c1-22-12-6-9-4-3-8-5-10(18)7-11(17(20)21)13(8)14(9)15(19)16(12)23-2/h3-7,18-19H,1-2H3,(H,20,21)

InChIKey:
NIBUFVBDSYMAKU-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6O))cccc6))cccc6C=O)O))))O

Functional groups:
cOC, cO, cC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Phenanthrols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 0.911

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Chemical structure download