Bauhinoxepin I
PubChem CID: 16679966
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| Compound Synonyms | BAUHINOXEPIN I, CHEBI:65471, CHEMBL389398, 5,6-dihydro-8-hydroxy-3-methoxy-1,4-dione-2-methyldibenz[b,f]-oxepin, 8-hydroxy-2-methoxy-3-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,4-dione, 8-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione, 5,6-Dihydro-8-hydroxy-3-methoxy-1,4-dione-2-methyldibenz(b,F)-oxepin, 8-hydroxy-2-methoxy-3-methyl-10,11-dihydrodibenzo(b,f)oxepine-1,4-dione, 8-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo(b)(1)benzoxepine-1,4-dione, BDBM50211952, Q27133914 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | 8-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT31 |
| Xlogp | 2.3 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATBQBNKWWGOEFJ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.643 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.043 |
| Compound Name | Bauhinoxepin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.190483171428571 |
| Inchi | InChI=1S/C16H14O5/c1-8-13(18)16-11(14(19)15(8)20-2)5-3-9-7-10(17)4-6-12(9)21-16/h4,6-7,17H,3,5H2,1-2H3 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)OC3=C(CC2)C=C(C=C3)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