Summary

IMPPAT Phytochemical identifier: IMPHY009913

Phytochemical name: 2-Acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione

Synonymous chemical names:
2-acetylemodin, emodin, 2-acctyl

External chemical identifiers:
CID:12742404, ZINC:ZINC000013307165, SureChEMBL:SCHEMBL16226740

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)C(=O)C

InChI:
InChI=1S/C17H12O6/c1-6-3-9-14(16(22)12(6)7(2)18)17(23)13-10(15(9)21)4-8(19)5-11(13)20/h3-5,19-20,22H,1-2H3

InChIKey:
OJBWMXFOIJKIJP-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C))C=O)C

Functional groups:
cC(C)=O, 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: 1.595

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Chemical structure download