Kusunokinol
PubChem CID: 14216594
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| Compound Synonyms | kusunokinol, CHEMBL514686 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | COcccccc6OC))))CCCO)OCC5Ccccccc6)OC)))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(CC2COCC2CC2CCCCC2)CC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28O6 |
| Scaffold Graph Node Bond Level | c1ccc(CC2COCC2Cc2ccccc2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YSJWRVMJZYIPHE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.95 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.053 |
| Synonyms | kusunokinol |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)O, cOC |
| Compound Name | Kusunokinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.330794857142857 |
| Inchi | InChI=1S/C22H28O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17,22-23H,9-10,13H2,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)CC2COC(C2CC3=CC(=C(C=C3)OC)OC)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all