Futoquinol
PubChem CID: 5281817
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| Compound Synonyms | Futoquinol, 28178-92-9, CHEBI:5203, CHEMBL498296, 4-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one, C10574, 2,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (E)-, AC1NQZ5C, AOZTYYBGNNXAOI-NTEUORMPSA-N, DTXSID001110595, HY-N3915, AKOS032949021, FS-8754, DA-53450, CS-0024449, E88888, Q27106691, (E)-2-Allyl-4-(2-(1,3-benzodioxol-5-yl)-1-methylvinyl)-4,5-dimethoxy-2,5-cyclohexadien-1-one, 2-Allyl-4-[(E)-2-(1,3-benzodioxol-5-yl)-1-methylethenyl]-4,5-dimethoxy-2,5-cyclohexadien-1-one #, 4-[(1E)-2-(1,3-Benzodioxol-5-yl)-1-methylethenyl]-4,5-dimethoxy-2-(2-propen-1-yl)-2,5-cyclohexadien-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCC3CCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C=CCC=CCOC))C=CC6=O)))OC)))/C=C/cccccc6)OCO5)))))))))/C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(CCC2CCC3OCOC3C2)CC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(C=Cc2ccc3c(c2)OCO3)C=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AOZTYYBGNNXAOI-NTEUORMPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.659 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.217 |
| Synonyms | futoquinol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, COC, COC1=CC(=O)C(C)=CC1, c/C=C(/C)C, c1cOCO1 |
| Compound Name | Futoquinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.243861630769231 |
| Inchi | InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+ |
| Smiles | C/C(=C\C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
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