Summary

IMPPAT Phytochemical identifier: IMPHY011418

Phytochemical name: Pseudoginsenoside Rt5

Synonymous chemical names:
pseudoginsenoside rt5

External chemical identifiers:
CID:21633075, ZINC:ZINC000238809330, MolPort-020-005-863

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@]4(C)CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]3([C@@H]2C(C)(C)[C@@H](O)CC3)C)O)[C@]2(C)CC[C@@H](O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1

InChIKey:
PSOUXXNNRFNUAY-JLXGCTMESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@@]C)[C@]C)CC[C@@H][C@H]5[C@@H]C[C@@H]9[C@@][C@@H]%13CC)C)[C@@H]O)CC6)))))C))))O)))[C@]C)CC[C@@H]O5)CO)C)C))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1

Scaffold Graph/Node level:
C1CCC(OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1

Scaffold Graph level:
C1CCC(CC2CC3C4CCC(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: 3.22

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Chemical structure download