Summary

IMPPAT Phytochemical identifier: IMPHY013236

Phytochemical name: Tragopogonsaponin J

Synonymous chemical names:
tragopogonsaponin j

External chemical identifiers:
CID:14827928

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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)OC2OC(C(=O)O)C(C(C2O)O)O)(C)C)C(C(C1O)O)O

InChI:
InChI=1S/C57H84O22/c1-52(2)19-20-57(51(71)79-50-46(76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)44(30(60)25-73-50)77-48-42(67)39(64)38(63)32(24-58)74-48)28(22-52)27-11-13-34-54(5)17-16-36(75-49-43(68)40(65)41(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61/h9,11-12,21,28,30,32-36,38-46,48-50,58-61,63-68H,10,13-20,22-25H2,1-8H3,(H,69,70)

InChIKey:
KGBRFKGPHZOVCQ-UHFFFAOYSA-N

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

Functional groups:
CC(=O)O, 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=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2

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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: 2.28

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Chemical structure download