Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008589

Phytochemical name: 1-Methoxy-2-methylanthracene-9,10-dione

Synonymous chemical names:
1-methoxy-2-methylanthraquinone, 1-methoxy-2-methyl-anthraquinone

External chemical identifiers:
CID:CID_3534338, ChEMBL:CHEMBL41178, ZINC:ZINC000005343165, SureChEMBL:SCHEMBL3419749

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Chemical structure information

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

InChI:
InChI=1S/C16H12O3/c1-9-7-8-12-13(16(9)19-2)15(18)11-6-4-3-5-10(11)14(12)17/h3-8H,1-2H3

InChIKey:
MZFYROVNJMBHPG-UHFFFAOYSA-N

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

Functional groups:
cOC, cC(=O)c

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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: 0.497

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Chemical structure download