5,7-Dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol
PubChem CID: 14520931
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| 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)))))CC=CC)C)))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1ccccc1-2 |
| Inchi Key | BRXQFDLAURPTNU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | spiranthol b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | 5,7-Dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol |
| Exact Mass | 324.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.4 |
| 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 |
| Inchi | InChI=1S/C21H24O3/c1-13(2)5-7-17-16-8-6-14-11-15(23-3)12-20(24-4)21(14)18(16)9-10-19(17)22/h5,9-12,22H,6-8H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)OC)OC)O)C |
| 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 Spiranthes Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145