Albafuran B
PubChem CID: 14237687
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| Compound Synonyms | Albafuran B, SCHEMBL24074944, CHEBI:174998, DTXSID401129114, 84323-15-9, 2-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI, 2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzouran-2-yl)benzene-1,3-diol, 2-[3,5-Dihydroxy-4-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofuran |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | C/C=CCccO)cccc6O)))cccco5)cccc6))O)))))))))))))/CCC=CC)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Antifungal constituent of white mulberry (Morus alba). Albafuran B is found in fruits. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.7 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O4 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Inchi Key | ODASNNUHHLRPEL-FRKPEAEDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 2-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI, 2-[3,5-Dihydroxy-4-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofuran, 2-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9ci, 2-[3,5-dihydroxy-4-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofur+, albafuran b |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, cO, coc |
| Compound Name | Albafuran B |
| Kingdom | Organic compounds |
| Exact Mass | 378.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 378.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)/C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Milicia Excelsa (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729