Summary

IMPPAT Phytochemical identifier: IMPHY007218

Phytochemical name: Alizarin 1-methyl ether

Synonymous chemical names:
2-hydroxy-1-methoxy-anthraquinone, alizarin 1-methyl ether, alizarin-1-methyl ether

External chemical identifiers:
CID:80309, ChEMBL:CHEMBL446748, ZINC:ZINC000005732306, SureChEMBL:SCHEMBL1426442, MolPort-005-944-751

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Chemical structure information

SMILES:
COc1c(O)ccc2c1C(=O)c1c(C2=O)cccc1

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

InChIKey:
VRGZEPNGEFBVIZ-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6C=O)ccC6=O))cccc6

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: 1.124

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Chemical structure download