Sophoronol
PubChem CID: 15138471
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| Compound Synonyms | sophoronol, 3,5,7-Trihydroxy-2'-methoxy-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavanone, CHEMBL550446, LMPK12050509, 3,5,7-trihydroxy-3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-4-one, 62498-98-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COccC=CCOc6ccc%10CO)COccC6=O))cO)ccc6)O))))))))))))))C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SYJLLCMGTNPNAB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.652 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.44 |
| Synonyms | sophoronol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Sophoronol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| 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 |
| Esol | -4.323523657142857 |
| Inchi | InChI=1S/C21H20O7/c1-20(2)7-6-12-15(28-20)5-4-13(18(12)26-3)21(25)10-27-16-9-11(22)8-14(23)17(16)19(21)24/h4-9,22-23,25H,10H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2OC)C3(COC4=CC(=CC(=C4C3=O)O)O)O)C |
| Nring | 4.0 |
| 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 Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Reference:ISBN:9788185042084