Niaziminin
PubChem CID: 10023860
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| Compound Synonyms | Niaziminin, [(2S,3R,4S,5R,6S)-6-[4-[(ethoxycarbothioylamino)methyl]phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate, ((2S,3R,4S,5R,6S)-6-(4-((ethoxycarbothioylamino)methyl)phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl) acetate |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-6-[4-[(ethoxycarbothioylamino)methyl]phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 1.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C18H25NO7S |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZQNGCULBWTLGQ-DXJAZKPLSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.475 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | 2.379 |
| Synonyms | Niaziminin a, Niaziminin b, Niaziminine, Niaziminine a, Niaziminine b, O-Ethyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate, O-Ethyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate, O-Ethyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate, O-Ethyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl 4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl-4-[(4'-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl-4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]thiocarbamate, Niaziminin |
| Compound Name | Niaziminin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.135 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -3.055627444444445 |
| Inchi | InChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27)/t10-,14-,15+,16-,17-/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)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phenolic glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients