Summary

IMPPAT Phytochemical identifier: IMPHY003235

Phytochemical name: 9,10-Dioxo-9,10-dihydroanthracene-2-carbaldehyde

Synonymous chemical names:
anthraquinone-2-carboxaldehyde

External chemical identifiers:
CID:344310, ZINC:ZINC000004088117, SureChEMBL:SCHEMBL2372163, MolPort-001-829-884

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Chemical structure information

SMILES:
O=Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C15H8O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-8H

InChIKey:
XBWFYFHSIFEXMY-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6)C=O)ccC6=O))cccc6

Functional groups:
cC(c)=O, cC=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: 0.397

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Chemical structure download