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(Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)

PubChem CID: 10323025

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Compound Synonyms CHEBI:172709, DTXSID701110310, (Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside), 147821-50-9, O-Ethyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate, [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(ethoxycarbothioylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate, Carbamothioic acid, [[4-[(2,3,4-tri-O-acetyl-6-deoxy-I+/--L-mannopyranosyl)oxy]phenyl]methyl]-, O-ethyl ester
Topological Polar Surface Area 151.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 33.0
Description Constituent of Moringa oleifera (horseradish tree) (Moringaceae). N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside) is found in fats and oils, herbs and spices, and green vegetables.
Isotope Atom Count 0.0
Molecular Complexity 695.0
Database Name cmaup_ingredients;fooddb_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(ethoxycarbothioylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate
Prediction Hob 1.0
Class Carbohydrates and carbohydrate conjugates
Xlogp 2.5
Superclass Organooxygen compounds
Subclass Glycosyl compounds
Molecular Formula C22H29NO9S
Prediction Swissadme 0.0
Inchi Key WYFYRQBBNVSDHV-CDEOHPBMSA-N
Fcsp3 0.5454545454545454
Logs -4.416
Rotatable Bond Count 12.0
Logd 4.439
Synonyms N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside), N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-O-(tri-O-acetyl-a-L-rhamnopyranoside)
Substituent Name O-glycosyl compound, Phenylmethylamine, Phenol ether, Benzylamine, Benzenoid, Oxane, Monosaccharide, Monocyclic benzene moiety, Acetate salt, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Ether, Carboxylic acid derivative, Carboximidic acid derivative, Acetal, Hydrocarbon derivative, Organosulfur compound, Organonitrogen compound, Carbonyl group, Aromatic heteromonocyclic compound
Compound Name (Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 483.156
Formal Charge 0.0
Monoisotopic Mass 483.156
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 483.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -4.007487254545457
Inchi InChI=1S/C22H29NO9S/c1-6-27-22(33)23-11-16-7-9-17(10-8-16)32-21-20(31-15(5)26)19(30-14(4)25)18(12(2)28-21)29-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,33)/t12-,18-,19+,20+,21-/m0/s1
Smiles CCOC(=S)NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC(=O)C)OC(=O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients
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