Summary

IMPPAT Phytochemical identifier: IMPHY008268

Phytochemical name: Gymnemaside III

Synonymous chemical names:
gymnemaside iii

External chemical identifiers:
CID:101618902

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C47H78O17/c1-23(2)9-8-15-46(7,64-41-38(58)36(56)34(54)28(20-49)61-41)25-12-16-44(5)24(25)10-11-30-45(44,6)17-13-29-43(3,4)31(14-18-47(29,30)22-50)62-42-39(32(52)26(51)21-59-42)63-40-37(57)35(55)33(53)27(19-48)60-40/h9,22,24-42,48-49,51-58H,8,10-21H2,1-7H3/t24-,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,44-,45-,46-,47-/m1/s1

InChIKey:
IHCFCAKIFPVXAN-IXFYRVNISA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC32)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: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.287

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Chemical structure download