Summary

IMPPAT Phytochemical identifier: IMPHY014325

Phytochemical name: 1,3-Dimethoxy-2-hydroxy-9,10-anthraquinone

Synonymous chemical names:
1,3-dimethoxy-2-hydroxyanthraquinone

External chemical identifiers:
CID:15118825, ZINC:ZINC000014775071, SureChEMBL:SCHEMBL18601894, MolPort-039-338-633

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Chemical structure information

SMILES:
COc1c(O)c(OC)cc2c1C(=O)c1ccccc1C2=O

InChI:
InChI=1S/C16H12O5/c1-20-11-7-10-12(16(21-2)15(11)19)14(18)9-6-4-3-5-8(9)13(10)17/h3-7,19H,1-2H3

InChIKey:
VVVZBZBYGDTROV-UHFFFAOYSA-N

DeepSMILES:
COccO)cOC))ccc6C=O)cccccc6C%10=O

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

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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: 1.165

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Chemical structure download