Summary

IMPPAT Phytochemical identifier: IMPHY010091

Phytochemical name: 10,10'-Bianthrone

Synonymous chemical names:
dianthrone

External chemical identifiers:
CID:97174, ZINC:ZINC000001680138, FDASRS:PBH43F9Y7H, SureChEMBL:SCHEMBL6903914, MolPort-002-939-109

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Chemical structure information

SMILES:
O=C1c2ccccc2C(c2c1cccc2)C1c2ccccc2C(=O)c2c1cccc2

InChI:
InChI=1S/C28H18O2/c29-27-21-13-5-1-9-17(21)25(18-10-2-6-14-22(18)27)26-19-11-3-7-15-23(19)28(30)24-16-8-4-12-20(24)26/h1-16,25-26H

InChIKey:
ZQXZUOJNJXNUEO-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6Ccc%10cccc6))))))Ccccccc6C=O)cc%10cccc6

Functional groups:
cC(c)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12

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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: 0.2

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Chemical structure download