Summary

IMPPAT Phytochemical identifier: IMPHY013239

Phytochemical name: Tragopogonsaponin M

Synonymous chemical names:
tragopogonsaponin m

External chemical identifiers:
CID:14827936

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Chemical structure information

SMILES:
OCC1OC(OC2C(O)COC(C2OC(=O)CCc2ccc(c(c2)OC)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/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,32-36,38-44,52-56,58-60H,10,13-20,22-25H2,1-8H3

InChIKey:
ZIEJINKTIDWSTF-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCO)COCC6OC=O)CCcccccc6)OC)))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, cOC

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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: 2.492

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Chemical structure download