Summary

IMPPAT Phytochemical identifier: IMPHY001977

Phytochemical name: Emodin anthrone

Synonymous chemical names:
emodin anthrone, emodinanthranol

External chemical identifiers:
CID:122635, ChEMBL:CHEMBL122192, ChEBI:150013, ZINC:ZINC000006070245, FDASRS:77C500W1A2, SureChEMBL:SCHEMBL6046328

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Chemical structure information

SMILES:
Cc1cc2Cc3cc(O)cc(c3C(=O)c2c(c1)O)O

InChI:
InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3

InChIKey:
LAJSXCAVRQXZIO-UHFFFAOYSA-N

DeepSMILES:
CcccCcccO)ccc6C=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: 1.198

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Chemical structure download