Summary

IMPPAT Phytochemical identifier: IMPHY013242

Phytochemical name: Tragopogonsaponin Q

Synonymous chemical names:
tragopogonsaponin q

External chemical identifiers:
CID:14827948

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Chemical structure information

SMILES:
OCC1OC(OC2C(O)COC(C2OC(=O)/C=C/c2ccc(cc2)OC2OC(CO)C(C(C2O)O)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/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(24-57)72-47/h8-13,15,30-37,39-49,57-61,63-68H,14,16-26H2,1-7H3/b15-10+

InChIKey:
FHXCKSCAVVICTO-XNTDXEJSSA-N

DeepSMILES:
OCCOCOCCO)COCC6OC=O)/C=C/cccccc6))OCOCCO))CCC6O))O))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)OC, COC(C)OC(C)=O, c/C=C/C(=O)OC, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccc(OC2CCCCO2)cc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph/Node level:
OC(CCC1CCC(OC2CCCCO2)CC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph level:
CC(CCC1CCC(CC2CCCCC2)CC1)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: 2.226

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Chemical structure download