Summary

IMPPAT Phytochemical identifier: IMPHY000990

Phytochemical name: Khelloside

Synonymous chemical names:
khellinin, khellol glucoside

External chemical identifiers:
CID:441966, ChEMBL:CHEMBL3989710, ChEBI:6134, ZINC:ZINC000004097843, FDASRS:ZX4FRZ5WJP, SureChEMBL:SCHEMBL2110571, MolPort-001-740-502

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3OC)cco2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1

InChIKey:
SJRACCTZSAUMGO-WIMVFMHDSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCccc=O)cco6)cccc6OC)))cco5)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(COC2CCCCO2)oc2cc3occc3cc12

Scaffold Graph/Node level:
OC1CC(COC2CCCCO2)OC2CC3OCCC3CC12

Scaffold Graph level:
CC1CC(CCC2CCCCC2)CC2CC3CCCC3CC12

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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: 1.891

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Chemical structure download