Summary

IMPPAT Phytochemical identifier: IMPHY011115

Phytochemical name: Tragopogonoside F

Synonymous chemical names:
tragopogonoside f

External chemical identifiers:
CID:101630875

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C62H90O26/c1-57(2)20-21-62(56(79)88-54-50(84-38(68)15-10-27-8-11-28(65)12-9-27)47(31(66)26-80-54)85-52-45(75)41(71)39(69)32(24-63)81-52)30(22-57)29-13-14-35-59(5)18-17-37(58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)67)83-55-49(44(74)43(73)48(86-55)51(77)78)87-53-46(76)42(72)40(70)33(25-64)82-53/h8-13,15,30-37,39-50,52-55,63-67,69-76H,14,16-26H2,1-7H3,(H,77,78)/b15-10+/t30-,31+,32+,33+,34-,35+,36+,37-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48-,49+,50+,52-,53-,54-,55+,59-,60+,61+,62+/m0/s1

InChIKey:
WPUFCIRZLQTGLH-VZMBNZODSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@H]O)CO[C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))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[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))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, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)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: 2.142

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Chemical structure download