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Tragopogonsaponin C

PubChem CID: 131752254

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Compound Synonyms Tragopogonsaponin C, CHEBI:192462, (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 268.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCC1CCCCC1)CC1CCCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2
Np Classifier Class Oleanane triterpenoids
Deep Smiles COccc/C=C/C=O)O[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)))))))))))))ccc6O
Heavy Atom Count 68.0
Classyfire Class Prenol lipids
Description Isolated from Tragopogon porrifolius (salsify). Tragopogonsaponin C is found in green vegetables.
Scaffold Graph Node Level OC(CCC1CCCCC1)OC1CCCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1970.0
Database Name fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Class Prenol lipids
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.1
Superclass Lipids and lipid-like molecules
Subclass Terpene glycosides
Gsk 4 400 Rule False
Molecular Formula C51H72O17
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OC1CCCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2
Inchi Key CQLXSSXKONOTMU-MTTIROAVSA-N
Rotatable Bond Count 11.0
State Solid
Synonyms Tragopogonsaponin C, (2S,3S,4S,5R,6R)-6-{[(3S,6ar,6BS,8R,8ar,12as,14BR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate, tragopogonsaponin c
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, cOC
Compound Name Tragopogonsaponin C
Kingdom Organic compounds
Exact Mass 956.477
Formal Charge 0.0
Monoisotopic Mass 956.477
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 957.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 18.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Inchi InChI=1S/C51H72O17/c1-46(2)19-20-51(45(62)68-44-41(36(56)29(53)24-64-44)66-35(55)14-10-25-9-12-28(52)30(21-25)63-8)27(22-46)26-11-13-32-48(5)17-16-34(65-43-39(59)37(57)38(58)40(67-43)42(60)61)47(3,4)31(48)15-18-49(32,6)50(26,7)23-33(51)54/h9-12,14,21,27,29,31-34,36-41,43-44,52-54,56-59H,13,15-20,22-24H2,1-8H3,(H,60,61)/b14-10+/t27-,29+,31?,32?,33+,34-,36-,37-,38-,39+,40-,41+,43+,44-,48-,49+,50+,51+/m0/s1
Smiles C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Taxonomy Direct Parent Triterpene saponins
Np Classifier Superclass Triterpenoids

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