Summary

IMPPAT Phytochemical identifier: IMPHY009340

Phytochemical name: Rubiadin

Synonymous chemical names:
1,3-dihydroxy-2-methylanthraquinone, rubiadin

External chemical identifiers:
CID:124062, ChEMBL:CHEMBL251251, ChEBI:69533, ZINC:ZINC000004098705, FDASRS:CY0UH3X06R, SureChEMBL:SCHEMBL1426928, MolPort-003-824-764

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Chemical structure information

SMILES:
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C

InChI:
InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3

InChIKey:
IRZTUXPRIUZXMP-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)cc%10cO)ccc6)O))C

Functional groups:
cC(c)=O, cO

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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: 1.312

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Chemical structure download