Summary

IMPPAT Phytochemical identifier: IMPHY003231

Phytochemical name: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,6R,8S,9R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-d

Synonymous chemical names:
pseudoginsenoside rt2

External chemical identifiers:
CID:24838365

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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(O)CC4)C)C[C@@H]([C@@H]2[C@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,25?,26-,27+,28-,29+,30-,31+,32+,33-,34-,35+,38+,39-,40-,41-/m0/s1

InChIKey:
UGMDQWNVJMIQKD-NYBGOPDESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]C[C@@]C)[C@@H][C@@][C@@H]6CC)C)CO)CC6)))))C))C[C@@H][C@@H][C@]6C)CC[C@@H]5[C@]C)CC[C@H]O5)CO)C)C)))))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CC3C4CCC(C5CCCC5)C4CCC3C3CCCCC23)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: 3.003

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Chemical structure download