Summary

IMPPAT Phytochemical identifier: IMPHY013704

Phytochemical name: Tragopogonsaponin B

Synonymous chemical names:
tragopogonsaponin b

External chemical identifiers:
CID:131752253

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Chemical structure information

SMILES:
O=C(O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CCC3[C@@]([C@@]2(C[C@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C50H70O16/c1-45(2)20-21-50(44(61)66-43-40(35(55)29(52)24-62-43)64-34(54)15-10-25-8-11-26(51)12-9-25)28(22-45)27-13-14-31-47(5)18-17-33(63-42-38(58)36(56)37(57)39(65-42)41(59)60)46(3,4)30(47)16-19-48(31,6)49(27,7)23-32(50)53/h8-13,15,28-33,35-40,42-43,51-53,55-58H,14,16-24H2,1-7H3,(H,59,60)/b15-10+/t28-,29+,30?,31?,32+,33-,35-,36-,37-,38+,39-,40+,42+,43-,47-,48+,49+,50+/m0/s1

InChIKey:
WXQNYXVJRJEBPT-XLRBPNDWSA-N

DeepSMILES:
O=CO[C@H][C@@H]OC[C@H][C@@H]6O))O))))OC=O)[C@]CCCC[C@H]6C=CCC[C@@][C@@]6C[C@H]%14O)))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C))))))))))/C=C/cccccc6))O

Functional groups:
CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC(C)=O, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1CC(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: 2.577

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Chemical structure download