Summary

IMPPAT Phytochemical identifier: IMPHY008225

Phytochemical name: Gypenoside I

Synonymous chemical names:
gypenoside i, gypenoside l

External chemical identifiers:
CID:92132407

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[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)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C60H102O27/c1-24(2)11-10-15-60(9,87-54-49(77)44(72)39(67)30(83-54)22-79-52-47(75)42(70)37(65)28(20-61)81-52)26-12-17-59(8)35(26)27(63)19-33-57(6)16-14-34(56(4,5)32(57)13-18-58(33,59)7)85-55-50(86-53-48(76)43(71)38(66)29(21-62)82-53)45(73)40(68)31(84-55)23-78-51-46(74)41(69)36(64)25(3)80-51/h11,25-55,61-77H,10,12-23H2,1-9H3/t25-,26+,27-,28-,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50?,51-,52-,53+,54+,55+,57+,58-,59-,60?/m1/s1

InChIKey:
VNUGYONVKHBAOG-BDLATJNDSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC43)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC43)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CC(CCC7CCCCC7)CCC6CC6CCCCC6)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: 1.889

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Chemical structure download