Galbacin
PubChem CID: 234441
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| Compound Synonyms | GALBACIN, 178740-32-4, 5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole, NSC34395, rel-(8r,8'r)-dimethyl-(7s,7'r)-bis(3,4-methylenedioxyphenyl)tetrahydro-furan, Compound NP-023852, QFUXQRHAJWXPGP-UHFFFAOYSA-N, 1,3-Benzodioxole, 5,5'-(tetrahydro-3,4-dimethyl-2,5-furandiyl)bis-, [2S-(2.alpha.,3.beta.,4.alpha.,5.beta.)]-, NSC-34395, AKOS040737400, DA-68955, 5-[5-(1,3-Benzodioxol-5-yl)-3,4-dimethyltetrahydro-2-furanyl]-1,3-benzodioxole #, 5-[5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C3CCC(C4CCC5CCCC5C4)C3)CC2C1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | CCCOCC5C))cccccc6)OCO5))))))))))cccccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1OC2CCC(C3CCC(C4CCC5OCOC5C4)O3)CC2O1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1C1CCC(c3ccc4c(c3)OCO4)O1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QFUXQRHAJWXPGP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -6.517 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.535 |
| Synonyms | galbacin |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c1cOCO1 |
| Compound Name | Galbacin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.769125000000001 |
| Inchi | InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 |
| Smiles | CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
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