Summary

IMPPAT Phytochemical identifier: IMPHY004275

Phytochemical name: Ginsenoside-rgl

Synonymous chemical names:
ginsenoside rgl

External chemical identifiers:
CID:24728657

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Chemical structure information

SMILES:
OCC1OC(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)CCC2[C@@](OC2OC(CO)C(C(C2O)O)O)(CCC=C(C)C)C)O)C(C(C1O)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+/m1/s1

InChIKey:
YURJSTAIMNSZAE-HNDVUBSUSA-N

DeepSMILES:
OCCOCO[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CCC5[C@@]OCOCCO))CCC6O))O))O))))))CCC=CC)C)))))C)))))))O))))))))CCC6O))O))O

Functional groups:
CC=C(C)C, CO, COC(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