Bauhibenzofurin A
PubChem CID: 44423123
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| Compound Synonyms | BAUHIBENZOFURIN A, 2-((2S)-2,3-dihydro-1-benzofuran-2-yl)-4,6-dimethoxyphenol, 2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-4,6-dimethoxyphenol, CHEMBL389399 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-4,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGLCSBIQWVJZDY-AWEZNQCLSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.343 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.22 |
| Compound Name | Bauhibenzofurin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.68946 |
| Inchi | InChI=1S/C16H16O4/c1-18-11-8-12(16(17)15(9-11)19-2)14-7-10-5-3-4-6-13(10)20-14/h3-6,8-9,14,17H,7H2,1-2H3/t14-/m0/s1 |
| Smiles | COC1=CC(=C(C(=C1)OC)O)[C@@H]2CC3=CC=CC=C3O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Deltoideodonta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bauhinia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Notholaena Aschenborniana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thermopsis Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all