Summary

IMPPAT Phytochemical identifier: IMPHY013924

Phytochemical name: beta-D-Glucopyranoside, (2S)-5-methyl-2-(1-methylethenyl)-4-hexenyl 6-O-alpha-L-arabinopyranosyl-

Synonymous chemical names:
kenposide b

External chemical identifiers:
CID:192589

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Chemical structure information

SMILES:
CC(=CCC(C(=C)C)CO[C@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)C

InChI:
InChI=1S/C21H36O10/c1-10(2)5-6-12(11(3)4)7-28-21-19(27)17(25)16(24)14(31-21)9-30-20-18(26)15(23)13(22)8-29-20/h5,12-27H,3,6-9H2,1-2,4H3/t12?,13-,14+,15-,16+,17-,18+,19-,20-,21-/m0/s1

InChIKey:
XOSSHORSTHFGFX-OMHAHRJWSA-N

DeepSMILES:
CC=CCCC=C)C))CO[C@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@@H]6O))O))O))))))))))C

Functional groups:
C=C(C)C, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.31

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Chemical structure download