Bauhiniastatin 3
PubChem CID: 11623581
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| Compound Synonyms | Bauhiniastatin 3, 3,7-dimethoxy-2-methylbenzo(b)(1)benzoxepine-1,10-diol, 3,7-dimethoxy-2-methylbenzo[b][1]benzoxepine-1,10-diol, CHEMBL510988, 872977-95-2 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethoxy-2-methylbenzo[b][1]benzoxepine-1,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONNAYQNJOKQYOH-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.088 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.429 |
| Compound Name | Bauhiniastatin 3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.203758363636363 |
| Inchi | InChI=1S/C17H16O5/c1-9-14(21-3)8-10-4-5-11-13(20-2)7-6-12(18)17(11)22-16(10)15(9)19/h4-8,18-19H,1-3H3 |
| Smiles | CC1=C(C=C2C=CC3=C(C=CC(=C3OC2=C1O)O)OC)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