Summary

IMPPAT Phytochemical identifier: IMPHY010932

Phytochemical name: (3S,4S,5S,6R)-2-[(3R,4S,5S,6R)-2-[[(3S,6S,8R,9R,10R,12R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,

Synonymous chemical names:
ginsenoside re

External chemical identifiers:
CID:122130479

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Chemical structure information

SMILES:
OC[C@H]1OC(O[C@H]2C[C@]3(C)[C@@H]([C@@]4(C2C(C)(C)[C@@H](O)CC4)C)C[C@H](C2C3(C)CCC2[C@@](OC2O[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)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23?,24-,25+,26-,27-,28-,29+,30?,31-,32-,33-,34+,35+,36+,37+,38-,39-,40?,41?,42?,43?,45-,46?,47-,48+/m1/s1

InChIKey:
PWAOOJDMFUQOKB-BVDLWJFNSA-N

DeepSMILES:
OC[C@H]OCO[C@H]C[C@]C)[C@@H][C@@]C6CC)C)[C@@H]O)CC6)))))C))C[C@H]CC6C)CCC5[C@@]OCO[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))OCO[C@H]C)[C@H][C@@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4OCCCC4OC4CCCCO4)CC32)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4OCCCC4OC4CCCCO4)CC32)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3C2CCC2C4CCCCC4C(CC4CCCCC4CC4CCCCC4)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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.463

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Chemical structure download