Summary

IMPPAT Phytochemical identifier: IMPHY008238

Phytochemical name: Gypenoside XXVIII

Synonymous chemical names:
gypenoside xxviii

External chemical identifiers:
CID:101618906

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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@@](CCC=C(C)C)(O)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C42H70O13/c1-22(2)9-8-15-41(7,51)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-37-35(33(49)31(47)26(20-44)53-37)55-36-34(50)32(48)30(46)25(19-43)52-36/h9,21,23-37,43-44,46-51H,8,10-20H2,1-7H3/t23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41-,42-/m1/s1

InChIKey:
DOUGLYJWNNDEQP-BMFABALCSA-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@@]CCC=CC)C)))))O)C))))))))))C)))))C=O)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[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(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCCC5CCC34)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: 2.644

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Chemical structure download