Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014903

Phytochemical name: Questinol

Synonymous chemical names:
questinol, Questinol

External chemical identifiers:
CID:CID_147621, ChEBI:CHEBI:81349, ZINC:ZINC000005999029, SureChEMBL:SCHEMBL16226232

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Chemical structure information

SMILES:
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(OC)cc(c1)O

InChI:
InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3

InChIKey:
SNBGJGNOQURXCI-UHFFFAOYSA-N

DeepSMILES:
OCcccO)ccc6)C=O)ccC6=O))cOC))ccc6)O

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

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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: 1.702

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Chemical structure download