Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006206

Phytochemical name: Anthrone

Synonymous chemical names:
9-anthrone, anthrone

External chemical identifiers:
CID:CID_7018, ChEMBL:CHEMBL124440, ChEBI:CHEBI:33835, ZINC:ZINC000001017610, FDASRS:FP0FJ7K744, SureChEMBL:SCHEMBL18143, MolPort-001-779-692

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Chemical structure information

SMILES:
O=C1c2ccccc2Cc2c1cccc2

InChI:
InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2

InChIKey:
RJGDLRCDCYRQOQ-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6Ccc%10cccc6

Functional groups:
cC(=O)c

Link to spectral information:
MSBNK-CASMI_2016-SM802903

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2Cc2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2CC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 0.002

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Chemical structure download