Summary

IMPPAT Phytochemical identifier: IMPHY008275

Phytochemical name: Gymnemaside IV

Synonymous chemical names:
gymnemaside iv

External chemical identifiers:
CID:101618903

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](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]3OC[C@H]([C@@H]([C@H]3O)O)O)[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(7,64-42-39(58)36(55)34(53)28(62-42)21-60-40-37(56)32(51)26(50)20-59-40)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)22-49)63-41-38(57)35(54)33(52)27(19-48)61-41/h9,22,24-42,48,50-58H,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:
HQHTWUILTRHXDO-CZZPCGFESA-N

DeepSMILES:
OC[C@H]O[C@@H]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]OC[C@H][C@@H][C@H]6O))O))O)))))))[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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6)CC5CCC43)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: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.316

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Chemical structure download