Summary

IMPPAT Phytochemical identifier: IMPHY005298

Phytochemical name: Khellol

Synonymous chemical names:
khellol

External chemical identifiers:
CID:164613, FDASRS:QO1J4DA0RG

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Chemical structure information

SMILES:
COc1c2c(=O)cc(oc2cc2c1cco2)CO

InChI:
InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3

InChIKey:
QBZKHNHPZMJJJI-UHFFFAOYSA-N

DeepSMILES:
COccc=O)ccoc6ccc%10cco5))))))))CO

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

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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: 1.603

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Chemical structure download