Summary

IMPPAT Phytochemical identifier: IMPHY011190

Phytochemical name: Tragopogonoside C

Synonymous chemical names:
tragopogonoside c

External chemical identifiers:
CID:101630679

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-38-33(56)28(51)22(49)19-61-38)21(16-42)20-8-9-25-44(5)12-11-27(43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50)63-40-36(32(55)31(54)35(64-40)37(58)59)65-39-34(57)30(53)29(52)23(18-48)62-39/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,44-,45+,46+,47+/m0/s1

InChIKey:
GMHVMGPZUNBIOL-CVHJHCCDSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))O))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O

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(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)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: 2.68

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Chemical structure download