This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Trifloroside

PubChem CID: 101688128

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Trifloroside, 53823-10-2, [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate, Benzoic acid, 3-(beta-D-glucopranosyloxy)-2-hydroxy-, ester with 5-ethenyl-4,4a,5,6-tetrahydro-6-((2,3,6-tri-O-acetyl-beta-D-glucopyranosyl)oxy)-1H,3H-pyrano(3,4-c)pyran-1-one, (4aS-(4aalpha,5beta,6alpha))-, CHEBI:132850, 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-6-[[2,3,6-tri-O-acetyl-4-O-[3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl]-beta-D-glucopyranosyl]oxy]-, (4aS,5R,6S)-, (4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2,3,6-tri-O-acetyl-4-O-[3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl]-beta-D-glucopyranoside, ((2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(((3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-3-yl)oxy)oxan-3-yl) 2-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoate, (2S,3R,4S,5R,6S)-6-(((3S,4S,4as)-4-ethenyl-8-oxo-3H,4H,4ah,5H,6H,8H-pyrano(3,4-c)pyran-3-yl)oxy)-4,5-bis(acetyloxy)-2-((acetyloxy)methyl)oxan-3-yl 2-hydroxy-3-(((2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)benzoic acid, (2S,3R,4S,5R,6S)-6-{[(3S,4S,4as)-4-ethenyl-8-oxo-3H,4H,4ah,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl 2-hydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid, (4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-6-yl 2,3,6-tri-O-acetyl-4-O-(3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl)-beta-D-glucopyranoside, DTXSID901317839, HY-N8837, AKOS040762450, FS-8812, CS-0149150, (2R,3R,4S,5R,6S)-6-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl 2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate, (2S,3R,4S,5R,6R)-6-(Acetoxymethyl)-5-((2-hydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzoyl)oxy)-2-(((4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-3,4-diyl diacetate
Topological Polar Surface Area 279.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 55.0
Isotope Atom Count 0.0
Molecular Complexity 1450.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Prediction Hob 0.0
Xlogp 0.5
Molecular Formula C35H42O20
Prediction Swissadme 0.0
Inchi Key RMBMLYUFYBZPCX-XQARLGSBSA-N
Fcsp3 0.5714285714285714
Logs -3.02
Rotatable Bond Count 16.0
Logd 0.638
Compound Name Trifloroside
Prediction Hob Swissadme 0.0
Exact Mass 782.227
Formal Charge 0.0
Monoisotopic Mass 782.227
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 782.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -4.045073472727276
Inchi InChI=1S/C35H42O20/c1-5-17-18-9-10-46-31(44)20(18)12-48-33(17)55-35-30(50-16(4)39)29(49-15(3)38)28(23(53-35)13-47-14(2)37)54-32(45)19-7-6-8-21(24(19)40)51-34-27(43)26(42)25(41)22(11-36)52-34/h5-8,12,17-18,22-23,25-30,33-36,40-43H,1,9-11,13H2,2-4H3/t17-,18+,22-,23-,25-,26+,27-,28-,29+,30-,33+,34-,35+/m1/s1
Smiles CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Gentiana Siphonantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Gentiana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Nitraria Tangutorum (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home