2-(2-Hydroxy-4-methoxyphenyl)-5-(3-hydroxypropyl)benzofuran
PubChem CID: 14213211
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| Compound Synonyms | CHEBI:69249, CHEMBL2147419, 2-(2-hydroxy-4-methoxyphenyl)-5-(3-hydroxypropyl)benzofuran, 2-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-5-methoxyphenol, 2-(5-(3-Hydroxypropyl)-1-Benzofuran-2-Yl)-5-Methoxyphenol, SCHEMBL17183189, BDBM50391889, Q27137588 |
|---|---|
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P79208, P09917, O14684, P05979 |
| Iupac Name | 2-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Target Id | NPT570, NPT956 |
| Xlogp | 3.5 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZMMGSFVLBBPIA-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.789 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.173 |
| Compound Name | 2-(2-Hydroxy-4-methoxyphenyl)-5-(3-hydroxypropyl)benzofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.094441054545454 |
| Inchi | InChI=1S/C18H18O4/c1-21-14-5-6-15(16(20)11-14)18-10-13-9-12(3-2-8-19)4-7-17(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3 |
| Smiles | COC1=CC(=C(C=C1)C2=CC3=C(O2)C=CC(=C3)CCCO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alsomitra Graciliflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baliospermum Axillare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Caiophora Coronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Krameria Lappacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Limnophila Rugosa (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Nepeta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Skimmia Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all