Summary

IMPPAT Phytochemical identifier: IMPHY013715

Phytochemical name: Saponin D

Synonymous chemical names:
saponin d

External chemical identifiers:
CID:131752825, ChEBI:172857

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CCC3C42COC2(C4)C3C(C)(CC(O2)C=C(C)C)OC2OC(C)C(C(C2O)O)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O

InChI:
InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3

InChIKey:
FJESIUXDUUJRCG-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)CCO6)C=CC)C)))))OCOCC)CCC6O))O))O))))))))))))))))C)))))C))))))CCC6O))O))OCOCC)CCC6O))O))O

Functional groups:
CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5C(CC6CCCCC6)CCCC56CCC43C6)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: 2.525

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Chemical structure download