Summary

IMPPAT Phytochemical identifier: IMPHY013238

Phytochemical name: Tragopogonsaponin L

Synonymous chemical names:
tragopogonsaponin l

External chemical identifiers:
CID:14827934

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Chemical structure information

SMILES:
OCC1OC(OC2C(O)COC(C2OC(=O)CCc2ccc(cc2)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)O)(C)C)C(C(C1O)O)O

InChI:
InChI=1S/C50H74O15/c1-45(2)20-21-50(29(22-45)28-13-14-33-47(5)18-17-34(54)46(3,4)32(47)16-19-48(33,6)49(28,7)23-35(50)55)44(60)65-43-41(63-36(56)15-10-26-8-11-27(52)12-9-26)40(30(53)25-61-43)64-42-39(59)38(58)37(57)31(24-51)62-42/h8-9,11-13,29-35,37-43,51-55,57-59H,10,14-25H2,1-7H3

InChIKey:
CCLLWPLSBGBSKT-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCO)COCC6OC=O)CCcccccc6))O))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))O)))))))))))))))C)C)))))))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2

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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: Oleanane triterpenoids

NP-Likeness score: 2.514

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Chemical structure download