Summary

IMPPAT Phytochemical identifier: IMPHY014146

Phytochemical name: [1,1'-Bianthracene]-9,9',10,10'-tetrone

Synonymous chemical names:
bianthraquinone

External chemical identifiers:
CID:6737485, ZINC:ZINC000012275402, SureChEMBL:SCHEMBL5010110

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Chemical structure information

SMILES:
O=C1c2c(cccc2C(=O)c2c1cccc2)c1cccc2c1C(=O)c1ccccc1C2=O

InChI:
InChI=1S/C28H14O4/c29-25-17-7-1-3-9-19(17)27(31)23-15(11-5-13-21(23)25)16-12-6-14-22-24(16)28(32)20-10-4-2-8-18(20)26(22)30/h1-14H

InChIKey:
SZKSKYDUWNZBPR-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)cc%10cccc6)))))))))))cccccc6C=O)cccccc6C%10=O

Functional groups:
cC(c)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2c1cccc2-c1cccc2c1C(=O)c1ccccc1C2=O

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C1CCCC2C1CCCC2C(O)C3CCCCC3C(O)C21

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C1CCCC2C1CCCC2C(C)C3CCCCC3C(C)C21

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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: 0.205

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Chemical structure download