2'-O-Methylsepiol
PubChem CID: 44257526
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| Compound Synonyms | 2'-O-Methylsepiol, 7,3'-Dihydroxy-2',4'-dimethoxyisoflavene, 3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-chromen-7-ol, LMPK12080066, 62078-14-2, 3',7-dihydroxy-2',4'-dimethoxyisoflav-3-ene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Deep Smiles | COcccccc6O))OC)))))C=CccOC6))cccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-chromen-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O5 |
| Scaffold Graph Node Bond Level | C1=C(c2ccccc2)COc2ccccc21 |
| Inchi Key | PYXRJDSEUPSUBK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2'-o-methylsepiol |
| Esol Class | Soluble |
| Functional Groups | cC=C(c)C, cO, cOC |
| Compound Name | 2'-O-Methylsepiol |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| 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 |
| Inchi | InChI=1S/C17H16O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3 |
| Smiles | COC1=C(C(=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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