Summary

IMPPAT Phytochemical identifier: IMPHY001935

Phytochemical name: Anthragallol

Synonymous chemical names:
anthragallol

External chemical identifiers:
CID:11768, ChEMBL:CHEMBL192032, ChEBI:2755, ZINC:ZINC000004098647, FDASRS:845J3299E1, SureChEMBL:SCHEMBL555230, MolPort-006-112-034

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Chemical structure information

SMILES:
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O

InChI:
InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H

InChIKey:
AHKDJQYHVWSRLT-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)cc%10cO)ccc6)O))O

Functional groups:
cC(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.263

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Chemical structure download