Summary

IMPPAT Phytochemical identifier: IMPHY004262

Phytochemical name: Niga-ichigoside F1

Synonymous chemical names:
dotorioside ii, niga-ichigoside f1

External chemical identifiers:
CID:16118969, ChEMBL:CHEMBL449365, ChEBI:67917, ZINC:ZINC000049841125, MolPort-046-687-436

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1

InChIKey:
WKKBYJLXSKPKSC-JVJIQXRHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@]CC[C@H][C@@][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O)))))))))))))C)O))C)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2

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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: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.101

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Chemical structure download