Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010887

Phytochemical name: 2-Benzyl-1,3-dihydroxyanthracene-9,10-dione

Synonymous chemical names:
2-benzylxanthopurpurin

External chemical identifiers:
CID:CID_630215, ZINC:ZINC000013376419

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Chemical structure information

SMILES:
Oc1cc2C(=O)c3ccccc3C(=O)c2c(c1Cc1ccccc1)O

InChI:
InChI=1S/C21H14O4/c22-17-11-16-18(20(24)14-9-5-4-8-13(14)19(16)23)21(25)15(17)10-12-6-2-1-3-7-12/h1-9,11,22,25H,10H2

InChIKey:
FQURQNLGRCILOM-UHFFFAOYSA-N

DeepSMILES:
OcccC=O)cccccc6C=O)c%10cc%14Ccccccc6))))))))O

Functional groups:
cO, cC(=O)c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2cc(Cc3ccccc3)ccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CC(CC3CCCCC3)CCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12

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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: 0.95

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Chemical structure download