Neodysidenin
PubChem CID: 15482063
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| Compound Synonyms | neodysidenin, CHEMBL392270, (2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide, (2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-((1R)-1-(1,3-thiazol-2-yl)ethyl)-2-(((3S)-4,4,4-trichloro-3-methylbutanoyl)amino)pentanamide, BDBM50221404, (-)-Neodysidenin, (13S)-Neodysidenin, (13S)-Pseudodysidenin, (2S,4S)-5,5,5-trichloro-4-methyl-N-((R)-1-(thiazol-2-yl)ethyl)-2-((S)-4,4,4-trichloro-N,3-dimethylbutanamido)pentanamide |
|---|---|
| Topological Polar Surface Area | 90.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P18054, P16050 |
| Iupac Name | (2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide |
| Prediction Hob | 1.0 |
| Target Id | NPT1119 |
| Xlogp | 5.6 |
| Molecular Formula | C17H23Cl6N3O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBVQTLXBQHZLRO-YFKTTZPYSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.534 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.304 |
| Compound Name | Neodysidenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.961 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.964 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 546.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.52127120689655 |
| Inchi | InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11+,12-/m0/s1 |
| Smiles | C[C@@H](C[C@@H](C(=O)N(C)[C@H](C)C1=NC=CS1)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all