Summary

IMPPAT Phytochemical identifier: IMPHY004273

Phytochemical name: Ginsenoside RG1

Synonymous chemical names:
ginsenoside rg1, panaxoside a

External chemical identifiers:
CID:441923, ChEMBL:CHEMBL501637, ChEBI:67987, ZINC:ZINC000238809655, FDASRS:PJ788634QY, SureChEMBL:SCHEMBL19875635, MolPort-006-069-273

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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@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1

InChIKey:
YURJSTAIMNSZAE-HHNZYBFYSA-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@@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4CCCCO4)CC32)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4CCCCO4)CC32)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3C2CCC2C4CCCCC4C(CC4CCCCC4)CC32)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: 2.495

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Chemical structure download