Bauhiniastatin 1
PubChem CID: 11687814
Connections displayed (default: 10).
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| Compound Synonyms | Bauhiniastatin 1, 7-hydroxy-3-methoxy-2-methylbenzo(b)(1)benzoxepine-1,4-dione, 7-hydroxy-3-methoxy-2-methylbenzo[b][1]benzoxepine-1,4-dione, CHEMBL520775, 872977-93-0 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-3-methoxy-2-methylbenzo[b][1]benzoxepine-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVUPAEPJEZLDAA-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.915 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.635 |
| Compound Name | Bauhiniastatin 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7093268285714283 |
| Inchi | InChI=1S/C16H12O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-7,17H,1-2H3 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)OC3=CC=CC(=C3C=C2)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