Summary

IMPPAT Phytochemical identifier: IMPHY003487

Phytochemical name: 1,2-Dihydroxy-3-methylanthraquinone

Synonymous chemical names:
1,2-dihydroxy-3-methylanthraquinone, 3-methylalizarin

External chemical identifiers:
CID:429241, ChEMBL:CHEMBL190512, ZINC:ZINC000005410506, SureChEMBL:SCHEMBL3182091, MolPort-005-937-032

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Chemical structure information

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

InChI:
InChI=1S/C15H10O4/c1-7-6-10-11(15(19)12(7)16)14(18)9-5-3-2-4-8(9)13(10)17/h2-6,16,19H,1H3

InChIKey:
QPAGCTACMMYJIO-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)cc%10cO)ccc6)C))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: 1.019

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Chemical structure download