Albanin E
PubChem CID: 21591197
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| Compound Synonyms | Albanin E, 6-Geranylnorartocarpetin, 6-geranyl-2',4',5,7-tetrahydroxyflavone, 2-(2,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one, 2-(2,4-Dihydroxyphenyl)-6-(3,7-dimethyl-2,6-octadienyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9CI, 2-(2,4-dihydroxyphenyl)-6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxychromen-4-one, SCHEMBL24075639, CHEBI:175385, LMPK12110894 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | C/C=CCccO)cccc6O))c=O)cco6)cccccc6O)))O)))))))))))))))/CCC=CC)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Morus alba (white mulberry). Albanin E is found in fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | CNACUOPDTBOMCZ-VIZOYTHASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 2-(2,4-Dihydroxyphenyl)-6-(3,7-dimethyl-2,6-octadienyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9CI, 6-Geranyl-2',4',5,7-tetrahydroxyflavone, 6-Geranylnorartocarpetin, 2-(2,4-Dihydroxyphenyl)-6-(3,7-dimethyl-2,6-octadienyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9ci, albanin e |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cO, coc |
| Compound Name | Albanin E |
| Kingdom | Organic compounds |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | False |
| 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/C25H26O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)17-10-8-16(26)11-19(17)27/h5,7-8,10-13,26-28,30H,4,6,9H2,1-3H3/b15-7+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O)/C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 6-prenylated flavones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729