Summary

IMPPAT Phytochemical identifier: IMPHY014167

Phytochemical name: 9,10-Anthracenedione, 1,5-dihydroxy-2-methoxy-

Synonymous chemical names:
1,5-dihydroxy-2-methoxy-9,10-anthraquinone

External chemical identifiers:
CID:10400914

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Chemical structure information

SMILES:
COc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1

InChI:
InChI=1S/C15H10O5/c1-20-10-6-5-8-12(15(10)19)14(18)7-3-2-4-9(16)11(7)13(8)17/h2-6,16,19H,1H3

InChIKey:
MLRVMLYPPNNGOK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))C=O)ccC6=O))cO)ccc6

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: 1.067

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Chemical structure download