N-methyltyroscherin
PubChem CID: 139588223
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | N-methyltyroscherin, 4-[(2S,3R,8R,10R)-2-(dimethylamino)-3-hydroxy-8,10-dimethyldodec-6-enyl]phenol, 4-((2S,3R,8R,10R)-2-(dimethylamino)-3-hydroxy-8,10-dimethyldodec-6-enyl)phenol, CHEBI:209723 |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2S,3R,8R,10R)-2-(dimethylamino)-3-hydroxy-8,10-dimethyldodec-6-enyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C22H37NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUPOHNLIXOKKCF-JZZBYWGLSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.869 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.679 |
| Compound Name | N-methyltyroscherin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 347.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.0058666 |
| Inchi | InChI=1S/C22H37NO2/c1-6-17(2)15-18(3)9-7-8-10-22(25)21(23(4)5)16-19-11-13-20(24)14-12-19/h7,9,11-14,17-18,21-22,24-25H,6,8,10,15-16H2,1-5H3/t17-,18+,21+,22-/m1/s1 |
| Smiles | CC[C@@H](C)C[C@@H](C)C=CCC[C@H]([C@H](CC1=CC=C(C=C1)O)N(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sarcomelicope Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients