Summary

IMPPAT Phytochemical identifier: IMPHY004045

Phytochemical name: Ginsenoside RG2

Synonymous chemical names:
ginsenoside rg2

External chemical identifiers:
CID:21599924, ChEMBL:CHEMBL505747, ChEBI:77151, ZINC:ZINC000238808751, FDASRS:5R89LAS235, MolPort-020-005-738

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1

InChIKey:
AGBCLJAHARWNLA-DQUQINEDSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CC3C4CCCC4CCC3C3CCCCC23)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: 3.038

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Chemical structure download