Furoguaiaoxidin
PubChem CID: 76333842
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| Compound Synonyms | Furoguaiaoxidin, 58096-91-6, CHEMBL2261560, (Z)-1,4-Bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-2-butene-1,4-dione, BDBM50487925, AKOS040734707, DB-290324, NCGC00380370-01!(Z)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Dibenzylbutane lignans |
| Deep Smiles | COcccccc6O))))C=O)/C=CC=O)cccccc6)OC)))O))))))/C))/C |
| Heavy Atom Count | 26.0 |
| Scaffold Graph Node Level | OC(CCC(O)C1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | O=C(C=CC(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | ZTNYRNGTBAGYIZ-QXMHVHEDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | furoguaiaoxidin |
| Esol Class | Soluble |
| Functional Groups | cC(=O)/C(C)=C(/C)C(c)=O, cO, cOC |
| Compound Name | Furoguaiaoxidin |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O6/c1-11(19(23)13-5-7-15(21)17(9-13)25-3)12(2)20(24)14-6-8-16(22)18(10-14)26-4/h5-10,21-22H,1-4H3/b12-11- |
| Smiles | C/C(=C(\C)/C(=O)C1=CC(=C(C=C1)O)OC)/C(=O)C2=CC(=C(C=C2)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
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