Isosophoronol
PubChem CID: 44257392
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| Compound Synonyms | Isosophoronol, LMPK12050494, 5,7-dihydroxy-3-(5-methoxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one, 64280-19-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccccc6C=CCO6)C)C))))))))CCOccC6=O))cO)ccc6)O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(5-methoxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2 |
| Inchi Key | OZWAYRPZCFAHRV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isosophoronol |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Isosophoronol |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O6/c1-21(2)7-6-13-16(27-21)5-4-12(20(13)25-3)14-10-26-17-9-11(22)8-15(23)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2OC)C3COC4=CC(=CC(=C4C3=O)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114