Orchinol
PubChem CID: 181686
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| Compound Synonyms | Orchinol, 5,7-dimethoxy-9,10-dihydrophenanthren-2-ol, 41060-20-2, 9,10-Dihydro-5,7-dimethoxyphenanthren-2-ol, V897GN013Q, C10272, 7-hydroxy-2,4-dimethoxy-9,10-dihydrophenanthrene, AC1L49HH, UNII-V897GN013Q, CHEBI:7779, DTXSID90961419, 2-Phenanthrenol, 9,10-dihydro-5,7-dimethoxy-, 2-PHENANTHROL, 9,10-DIHYDRO-5,7-DIMETHOXY-, Q18357936 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COcccOC))c-cccccc6CCc%10c%14))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-9,10-dihydrophenanthren-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOVUVTNDNLNINP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.72 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.344 |
| Synonyms | orchinol |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | Orchinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.3 |
| 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 | -3.9253346210526314 |
| Inchi | InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3 |
| Smiles | COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dactylorhiza Viridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gymnadenia Albida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145