8-Methoxy-9-O-Angeloylthymol
PubChem CID: 21592275
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 8-methoxy-9-O-angeloylthymol, CHEBI:67432, [2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] (Z)-2-methylbut-2-enoate, (2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl) (Z)-2-methylbut-2-enoate, CHEMBL1795996, Q27135896, 361541-62-0 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C16H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLYGIKVZDGBGDN-SDQBBNPISA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.871 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.371 |
| Compound Name | 8-Methoxy-9-O-Angeloylthymol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2124576 |
| Inchi | InChI=1S/C16H22O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h6-9,17H,10H2,1-5H3/b12-6- |
| Smiles | C/C=C(/C)\C(=O)OCC(C)(C1=C(C=C(C=C1)C)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all