Summary

IMPPAT Phytochemical identifier: IMPHY003348

Phytochemical name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(5R,10R,12S,14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,5,10,14-pentamethyl-2,3,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cycl

Synonymous chemical names:
ginsenoside rs3

External chemical identifiers:
CID:177397

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CC[C@]3([C@@](C2(C)C)(C)CCC2C3C[C@H](O)C3[C@]2(C)CCC3[C@](CCC=C(C)C)(O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C44H74O14/c1-22(2)11-10-15-43(8,53)25-12-16-41(6)24-13-18-44(9)40(4,5)30(14-17-42(44,7)26(24)19-27(47)31(25)41)57-39-37(35(51)32(48)28(20-45)55-39)58-38-36(52)34(50)33(49)29(56-38)21-54-23(3)46/h11,24-39,45,47-53H,10,12-21H2,1-9H3/t24?,25?,26?,27-,28+,29+,30?,31?,32+,33+,34-,35-,36+,37+,38-,39-,41+,42+,43-,44-/m0/s1

InChIKey:
HDOVPYFFNMNHIW-KJQPNMOOSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCC[C@][C@@]C6C)C))C)CCCC6C[C@H]O)C[C@]6C)CCC5[C@]CCC=CC)C)))))O)C))))))))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O))O))O

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

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.612

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Chemical structure download