Bauhinoxepin E
PubChem CID: 16679964
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| Compound Synonyms | BAUHINOXEPIN E, CHEMBL227795, 1,3-dimethoxy-2-methyl-5,6-dihydrobenzo(b)(1)benzoxepine-4,7-diol, 1,3-dimethoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-4,7-diol, BDBM50211951, 5,6-dihydro-4,7-dihydroxy-1,3-methoxy-2-methyldibenz[b,f]oxepin |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | 1,3-dimethoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-4,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SWPRPBCOZYZAMD-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.549 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.051 |
| Compound Name | Bauhinoxepin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.090257563636364 |
| Inchi | InChI=1S/C17H18O5/c1-9-15(20-2)14(19)11-8-7-10-12(18)5-4-6-13(10)22-17(11)16(9)21-3/h4-6,18-19H,7-8H2,1-3H3 |
| Smiles | CC1=C(C(=C2CCC3=C(C=CC=C3OC2=C1OC)O)O)OC |
| 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