Bauhinoxepin J
PubChem CID: 16680047
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | BAUHINOXEPIN J, CHEBI:65472, 5,6-dihydro-3-methoxy-1,4-dionedibenz[b,f]oxepin, 2-methoxy-10,11-dihydrodibenzo[b,f]oxepine-1,4-dione, 3-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione, 5,6-Dihydro-3-methoxy-1,4-dionedibenz(b,F)oxepin, 2-methoxy-10,11-dihydrodibenzo(b,f)oxepine-1,4-dione, 3-methoxy-5,6-dihydrobenzo(b)(1)benzoxepine-1,4-dione, CHEMBL227903, Q27133916 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAAFMXBDDPXIKZ-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.901 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.348 |
| Compound Name | Bauhinoxepin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0139776105263154 |
| Inchi | InChI=1S/C15H12O4/c1-18-13-8-11(16)15-10(14(13)17)7-6-9-4-2-3-5-12(9)19-15/h2-5,8H,6-7H2,1H3 |
| Smiles | COC1=CC(=O)C2=C(C1=O)CCC3=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