Alfalone
PubChem CID: 12132870
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| Compound Synonyms | Alfalone, 970-48-9, 6-Hydroxy-7,4'-dimethoxyisoflavone, Alfalone (isoflavone), 6-hydroxy-7-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one, 6-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one, Isoflavone, 6-hydroxy-4',7-dimethoxy-, 4H-1-Benzopyran-4-one, 6-hydroxy-7-methoxy-3-(4-methoxyphenyl)-, 4',7-DIMETHOXY-6-HYDROXYISOFLAVONE, 9NJ9MMB4ZA, CHEMBL3982563, CHEBI:174838, DTXSID301297861, LMPK12050105, STL434860, AKOS027380838, FA65348, 6-Hydroxy-7,4a(2)-dimethoxyisoflavone, G83875, 7-Methoxy-3-(4-methoxyphenyl)-6-oxidanyl-chromen-4-one, 4',7-Dimethoxy-6-hydroxyisoflavone, Texasin 7-methylether, 6-Hydroxy-7-methoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6))ccoccc6=O))cccc6)OC)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from alfalfa callus tissue. Alfalone is found in alfalfa and pulses. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | CQULNEWSZBPFNL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 1,8 Dihydroxyanthrone, 1,8-dihydroxy-9-anthrane, 1,8-Dihydroxy-9-anthrone, 1,8-Dihydroxy-9(10H)-anthracenone, 1,8-Dihydroxyanthracen-9(10H)-one, 1,8-Dihydroxyanthrone, 1,8,9-Anthracenetriol, 6-Hydroxy-4',7-dimethoxyisoflavone, 6-Hydroxy-7,4'-dimethoxyisoflavone, 9(10H)-Anthracenone, 1,8-dihydroxy-, 9(10H)-Anthracenone, 1,8-dihydroxy- (9CI), Alfalone, Anthra-derm, Anthraderm, Anthraderm (TN), Anthralin, Anthralin (usp), Anthraline, Anthrone, 1,8-dihydroxy-, Batridol, Chrysodermol, Cignolin, Cigthranol, Dithranol, Dithranol (inn), Dithranolum, Psoriacid-stift, 6,4'-Dimethoxy-7-hydroxyisoflavone, 7-Hydroxy-4',6-dimethoxyisoflavone, 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-chromen-4-one, 7-Hydroxy-6,4'-dimethoxyisoflavone, Afromosin, Afrormosin, Castanin?, Isoflavone, 7-hydroxy-4',6-dimethoxy-, alfalone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Alfalone |
| Kingdom | Organic compounds |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-16(21-2)14(18)7-12(15)17(13)19/h3-9,18H,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-O-methylisoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all