3,6-Dimethoxy-4-phenanthrenol
PubChem CID: 617472
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| Compound Synonyms | Thebaol, 3,6-Dimethoxy-4-phenanthrenol, 3,6-dimethoxyphenanthren-4-ol, 481-81-2, alpha-Thebaol, 3,6-Dimethoxy-4-phenanthrol, LKA9Z65TUL, 4-Phenanthrol, 3,6-dimethoxy-, 4-Phenanthrenol, 3,6-dimethoxy-, UNII-LKA9Z65TUL, DTXSID80347046, CHEBI:174353, GKDSKCYMUUXQLA-UHFFFAOYSA-N, 3,6-Dimethoxy-4-phenanthrenol #, 3,6-Dimethoxy-4-hydroxyphenanthrene, 3,6-Dimethoxy-4-phenanthrenol, 9CI |
|---|---|
| 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 | COcccccc6)cccc6))cccc6O))OC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Phenanthrols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dimethoxyphenanthren-4-ol |
| Class | Phenanthrenes and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Superclass | Benzenoids |
| Subclass | Phenanthrols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccccc12 |
| Inchi Key | GKDSKCYMUUXQLA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 3,6-Dimethoxy-4-hydroxyphenanthrene, 3,6-Dimethoxy-4-phenanthrenol, 9ci, 3,6-Dimethoxy-4-phenanthrol, alpha-Thebaol, Thebaol, thebaol |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC |
| Compound Name | 3,6-Dimethoxy-4-phenanthrenol |
| Kingdom | Organic compounds |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H14O3/c1-18-12-7-5-10-3-4-11-6-8-14(19-2)16(17)15(11)13(10)9-12/h3-9,17H,1-2H3 |
| Smiles | COC1=CC2=C(C=CC3=C2C(=C(C=C3)OC)O)C=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenanthrols |
| Np Classifier Superclass | Phenanthrenoids |
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FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788185042084