Bauhinoxepin D
PubChem CID: 16680044
Connections displayed (default: 10).
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| Compound Synonyms | BAUHINOXEPIN D, 1-methoxy-2-methyl-5,6-dihydrobenzo(b)(1)benzoxepine-3,7-diol, 1-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-3,7-diol, CHEMBL227813 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-3,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVXKOHCENWLCCX-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.569 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.334 |
| Compound Name | Bauhinoxepin D |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0293600000000005 |
| Inchi | InChI=1S/C16H16O4/c1-9-13(18)8-10-6-7-11-12(17)4-3-5-14(11)20-16(10)15(9)19-2/h3-5,8,17-18H,6-7H2,1-2H3 |
| Smiles | CC1=C(C=C2CCC3=C(C=CC=C3OC2=C1OC)O)O |
| 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