Summary

IMPPAT Phytochemical identifier: IMPHY005424

Phytochemical name: 9,10-Anthracenedione, 1-hydroxy-3-methyl-

Synonymous chemical names:
1-hydroxy-3-methylanthraquinone, pachybasin

External chemical identifiers:
CID:164982, ChEMBL:CHEMBL2229888, ZINC:ZINC000005277130, SureChEMBL:SCHEMBL7624909, MolPort-001-833-486

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Chemical structure information

SMILES:
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C15H10O3/c1-8-6-11-13(12(16)7-8)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3

InChIKey:
AFHWNNJNTNLCQF-UHFFFAOYSA-N

DeepSMILES:
CcccO)ccc6)C=O)ccC6=O))cccc6

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: 0.83

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Chemical structure download