Summary

IMPPAT Phytochemical identifier: IMPHY006933

Phytochemical name: 2-(Hydroxymethyl)anthraquinone

Synonymous chemical names:
2-(hydroxymethyl)-anthraquinone, 2-(hydroxymethyl)anthraquinone, 2-hydroxymethyl anthraquinone, 2-hydroxymethyl-anthraquinone

External chemical identifiers:
CID:87014, ChEMBL:CHEMBL21049, ChEBI:28649, ZINC:ZINC000003861620, SureChEMBL:SCHEMBL41511, MolPort-003-928-146

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Chemical structure information

SMILES:
OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2

InChIKey:
JYKHAJGLEVKEAA-UHFFFAOYSA-N

DeepSMILES:
OCcccccc6)C=O)ccC6=O))cccc6

Functional groups:
CO, cC(c)=O

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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: 0.508

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Chemical structure download