Pacharin
PubChem CID: 11851219
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| Compound Synonyms | pacharin, 8-methoxy-7-methyl-dibenzo[b,f]oxepine-1,6-diol, 3-methoxy-2-methylbenzo(b)(1)benzoxepine-1,7-diol, 3-methoxy-2-methylbenzo[b][1]benzoxepine-1,7-diol, CHEMBL482048, 95263-67-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCCC3CCC2C1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COcccC=CccOc7cc%11C))O))))cccc6O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzoxepines |
| Scaffold Graph Node Level | C1CCC2OC3CCCCC3CCC2C1 |
| Classyfire Subclass | Dibenzoxepines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-2-methylbenzo[b][1]benzoxepine-1,7-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZKUMALKRPIULU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -4.121 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.488 |
| Synonyms | pacharin, pacharin (1,7-dihydroxy-3-methoxy-2-methyl-dibenzo(2,3-6, 7)oxepin) |
| Esol Class | Moderately soluble |
| Functional Groups | cC=Cc, cO, cOC, cOc |
| Compound Name | Pacharin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.1428608 |
| Inchi | InChI=1S/C16H14O4/c1-9-14(19-2)8-10-6-7-11-12(17)4-3-5-13(11)20-16(10)15(9)18/h3-8,17-18H,1-2H3 |
| Smiles | CC1=C(C=C2C=CC3=C(C=CC=C3OC2=C1O)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 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 Bauhinia Racemosa (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Notholaena Aschenborniana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thermopsis Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all