Summary

IMPPAT Phytochemical identifier: IMPHY013874

Phytochemical name: 2-(Methoxymethyl)-1,3-dihydroxyanthraquinone

Synonymous chemical names:
1,3-dihydroxy-2-methoxy-methyl anthraquinone, 1,3-dihydroxy-2-methoxymethylanthraquinone

External chemical identifiers:
CID:149782, ChEMBL:CHEMBL485454, ChEBI:6555, SureChEMBL:SCHEMBL16227056

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Chemical structure information

SMILES:
COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3

InChIKey:
OBAYLECORSQIQW-UHFFFAOYSA-N

DeepSMILES:
COCccO)cccc6O))C=O)ccC6=O))cccc6

Functional groups:
COC, 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: 1.117

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Chemical structure download