Summary

IMPPAT Phytochemical identifier: IMPHY000728

Phytochemical name: Kanokoside D

Synonymous chemical names:
kanokoside d

External chemical identifiers:
CID:46173908, ChEBI:81084, ZINC:ZINC000077269035, MolPort-021-804-459

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Chemical structure information

SMILES:
OC[C@@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)CC(C)C

InChI:
InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1

InChIKey:
AKTRFOPOAKDICT-GHHIWPQQSA-N

DeepSMILES:
OC[C@@H][C@@H]O)C[C@H][C@@H]5[C@@H]OC=C6CO[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))OC=O)CCC)C

Functional groups:
CC(=O)O[C@H]1CCC(C)=CO1, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(COC2CCCC(COC3CCCCO3)O2)C2CCCC2CO1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3COCC4CCCC43)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCCC4CCCC43)C2)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: Iridoids monoterpenoids

NP-Likeness score: 2.097

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Chemical structure download