Summary

IMPPAT Phytochemical identifier: IMPHY003816

Phytochemical name: Malonylsaikosaponin D

Synonymous chemical names:
malonylsaikosaponin d

External chemical identifiers:
CID:102059427, ZINC:ZINC000255286891

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Chemical structure information

SMILES:
OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C45H70O16/c1-22-31(51)36(61-37-34(54)33(53)32(52)23(59-37)19-56-30(50)16-29(48)49)35(55)38(58-22)60-28-10-11-40(4)24(41(28,5)20-46)8-12-42(6)25(40)9-13-45-26-17-39(2,3)14-15-44(26,21-57-45)27(47)18-43(42,45)7/h9,13,22-28,31-38,46-47,51-55H,8,10-12,14-21H2,1-7H3,(H,48,49)/t22-,23-,24-,25-,26-,27-,28+,31+,32-,33+,34-,35-,36+,37+,38+,40+,41+,42-,43+,44-,45+/m1/s1

InChIKey:
ZFGHOZUWNKDBHB-VQEGCPNGSA-N

DeepSMILES:
OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@@H]O)[C@@][C@H]6CCCC6))C)C))))CO7))))))))))C)))))C))))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)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: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.834

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Chemical structure download