Summary

IMPPAT Phytochemical identifier: IMPHY010991

Phytochemical name: Malonyl ginsenoside Rd

Synonymous chemical names:
malonyl ginsenoside rd, malonylginsenoside rd

External chemical identifiers:
CID:14162967, ChEMBL:CHEMBL4209166

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1

InChIKey:
OSXWNRAKZUNVDR-QHEGXUBCSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=O)O, 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(OCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC32)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: 2.164

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Chemical structure download