Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014902

Phytochemical name: Questin

Synonymous chemical names:
Questin, questin

External chemical identifiers:
CID:CID_160717, ChEMBL:CHEMBL453315, ChEBI:CHEBI:16200, FDASRS:7Z6321X03I, SureChEMBL:SCHEMBL15676283, MolPort-046-158-493

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Chemical structure information

SMILES:
COc1cc(O)cc2c1C(=O)c1c(C2=O)cc(cc1O)C

InChI:
InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3

InChIKey:
UUNPIWCQMVNINR-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6C=O)ccC6=O))cccc6O)))C

Functional groups:
cOC, cO, cC(=O)c

Link to spectral information:
MSBNK-HBM4EU-HB003873, MSBNK-HBM4EU-HB003874, MSBNK-HBM4EU-HB003875, MSBNK-HBM4EU-HB003872, MSBNK-HBM4EU-HB003405, MSBNK-HBM4EU-HB003870, MSBNK-HBM4EU-HB003406, MSBNK-HBM4EU-HB003404, MSBNK-HBM4EU-HB003871

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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: 1.426

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Chemical structure download