Summary

IMPPAT Phytochemical identifier: IMPHY007248

Phytochemical name: Chrysophanol-9-anthrone

Synonymous chemical names:
1,8-dihydroxy-3-methyl-9-anthrone, chrysarobin, chrysophanic acid 9-anthrone, chrysophanic acid-9-anthrone, chrysophanic-acid-9-anthrone, chrysophanol anthrone, chrysophanol-anthrone, chrysothrone

External chemical identifiers:
CID:68111, ChEMBL:CHEMBL122196, ChEBI:3686, ZINC:ZINC000002040462, FDASRS:6307EF51M1, SureChEMBL:SCHEMBL1003557

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Chemical structure information

SMILES:
Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O

InChI:
InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3

InChIKey:
ZZBWSNKBZKPGAK-UHFFFAOYSA-N

DeepSMILES:
CcccCcccccc6C=O)c%10cc%14)O)))))O

Functional groups:
cC(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2Cc2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2CC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.036

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Chemical structure download