Summary

IMPPAT Phytochemical identifier: IMPHY010636

Phytochemical name: Malonylginsenoside rc

Synonymous chemical names:
malonylginsenoside rc

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC(O)C3C2(C)CCC3[C@@](O[C@@H]2O[C@H](CO[C@H]3O[C@@H]([C@H]([C@H]3O)O)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/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)22-73-35(62)19-34(60)61/h10,25-33,36-51,57-59,63-72H,9,11-23H2,1-8H3,(H,60,61)/t25?,26?,27-,28-,29-,30-,31?,32?,33?,36?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,53+,54-,55?,56+/m1/s1

InChIKey:
UOFHLCPZXZURFL-PNSPKBHXSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCC[C@]CC6C)C))CC[C@@]C6CCO)CC6C)CCC5[C@@]O[C@@H]O[C@H]CO[C@H]O[C@@H][C@H][C@H]5O))O))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, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC(COC6CCCC(COC7CCCO7)O6)C5CCC34)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC(COC6CCCC(COC7CCCO7)O6)C5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCC(CCC6CCCC(CCC7CCCC7)C6)C5CCC34)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: 2.019

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Chemical structure download