Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002427

Phytochemical name: Khellinol

Synonymous chemical names:
Khellinol, khellinol

External chemical identifiers:
CID:CID_10167, ZINC:ZINC000000519020, FDASRS:8K4BOY0913, SureChEMBL:SCHEMBL1343992, MolPort-000-772-264

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Chemical structure information

SMILES:
COc1c2occc2c(c2c1oc(C)cc2=O)O

InChI:
InChI=1S/C13H10O5/c1-6-5-8(14)9-10(15)7-3-4-17-11(7)13(16-2)12(9)18-6/h3-5,15H,1-2H3

InChIKey:
GEYVZPGXYUDRSN-UHFFFAOYSA-N

DeepSMILES:
COccoccc5ccc9ocC)cc6=O)))))))O

Functional groups:
cOC, coc, c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2cc3occc3cc12

Scaffold Graph/Node level:
OC1CCOC2CC3OCCC3CC12

Scaffold Graph level:
CC1CCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.748

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Chemical structure download