Summary

IMPPAT Phytochemical identifier: IMPHY010633

Phytochemical name: Kizuta saponin k5

Synonymous chemical names:
kizuta saponin k5

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC/C(=C/CC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CCC(=O)C3(C)C)O)C)(O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H60O9/c1-20(19-44-31-29(42)28(41)27(40)24(18-37)45-31)9-8-14-36(7,43)22-12-16-34(5)21(22)10-11-25-33(4)15-13-26(39)32(2,3)30(33)23(38)17-35(25,34)6/h9,21-25,27-31,37-38,40-43H,8,10-19H2,1-7H3/b20-9+/t21-,22+,23+,24-,25-,27-,28+,29-,30+,31-,33-,34-,35-,36+/m1/s1

InChIKey:
YUYLKGRIDRPXJH-QUEFFWPASA-N

DeepSMILES:
OC[C@H]O[C@@H]OC/C=C/CC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CCC=O)C6C)C)))))))O))))))))C)))))O)C)))))/C))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC(CCCC=CCOC5CCCCO5)C4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCC(CCCCCCOC5CCCCO5)C4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCC(CCCCCCCC5CCCCC5)C4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 3.092

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Chemical structure download