Albafuran A
PubChem CID: 5281297
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| Compound Synonyms | Albafuran A, 84323-14-8, 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol, CHEBI:2543, CHEMBL564896, 1,3-Benzenediol, 4-((2E)-3,7-dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-, 4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol, 1,3-Benzenediol, 4-[(2E)-3,7-dimethyl-2,6-octadienyl]-5-(6-hydroxy-2-benzofuranyl)-, C08732, YU653W6RVU, DTXSID701129044, BDBM50303002, Q27105716, 1,3-Benzenediol, 4-(3,7-dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-, (E)-, 1,3-Benzenediol, 4-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5-(6-hydroxy-2-benzofuranyl)-, 2-[3,5-Dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofuran, 4-((2E)-3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 4-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI, 4-(3,7-dimethylocta-2,6-dienyl)-5-(6-oxidanyl-1-benzofuran-2-yl)benzene-1,3-diol |
|---|---|
| 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)cccc6coccc5)cccc6)O))))))))))O)))))))/CCC=CC)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of white mulberry (Morus alba). Albafuran A is found in fruits. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q16665, Q99814, P18031, P00591 |
| Iupac Name | 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT211, NPT178 |
| Xlogp | 6.7 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O4 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGOOVUKZICPAIZ-FRKPEAEDSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -2.824 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 4.342 |
| Synonyms | 2-[3,5-Dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofuran, 4-((2e)-3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 4-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI, 4-((2E)-3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 4-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9ci, 2-[3,5-dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofur+ |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, cO, coc |
| Compound Name | Albafuran A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -6.407930171428572 |
| Inchi | InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/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)O)C2=CC3=C(O2)C=C(C=C3)O)/C)C |
| Nring | 3.0 |
| 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 Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all