7,8-Dimethoxy-9,10-dihydrophenanthrene-2,4,6-triol
PubChem CID: 636881
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| Compound Synonyms | Coeloginanthridin, 3,5,7-Trihydroxy-1,2-dimethoxy-9,10-dihydrophenanthrene, 7,8-dimethoxy-9,10-dihydrophenanthrene-2,4,6-triol, 2,4,6-phenanthrenetriol, 9,10-dihydro-7,8-dimethoxy-, 7,8-Dimethoxy-9,10-dihydro-phenanthrene-2,4,6-triol, InChI=1/C16H16O5/c1-20-15-10-4-3-8-5-9(17)6-12(18)14(8)11(10)7-13(19)16(15)21-2/h5-7,17-19H,3-4H2,1-2H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COccO)cc-ccO)cccc6CCc%10c%14OC))))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8-dimethoxy-9,10-dihydrophenanthrene-2,4,6-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMXRNRQNOAKVBD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.479 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.986 |
| Synonyms | coeloginanthridin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 7,8-Dimethoxy-9,10-dihydrophenanthrene-2,4,6-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| 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 | -3.631910942857143 |
| Inchi | InChI=1S/C16H16O5/c1-20-15-10-4-3-8-5-9(17)6-12(18)14(8)11(10)7-13(19)16(15)21-2/h5-7,17-19H,3-4H2,1-2H3 |
| Smiles | COC1=C2CCC3=C(C2=CC(=C1OC)O)C(=CC(=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
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