Summary

IMPPAT Phytochemical identifier: IMPHY011098

Phytochemical name: Tragopogonoside A

Synonymous chemical names:
tragopogonoside a

External chemical identifiers:
CID:101630678, ZINC:ZINC000255205838

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Chemical structure information

SMILES:
O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[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

InChI:
InChI=1S/C41H64O14/c1-36(2)14-15-41(35(51)55-33-29(47)26(44)21(42)18-52-33)20(16-36)19-8-9-23-38(5)12-11-25(53-34-30(48)27(45)28(46)31(54-34)32(49)50)37(3,4)22(38)10-13-39(23,6)40(19,7)17-24(41)43/h8,20-31,33-34,42-48H,9-18H2,1-7H3,(H,49,50)/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,33-,34+,38-,39+,40+,41+/m0/s1

InChIKey:
DJBYXONOABEYAA-JXADLOBTSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)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: 2.763

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Chemical structure download