| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 15th, 2008 | 21 | Yes |
Popular Name: Biochanin A Biochanin A
Find On: PubMed — Wikipedia — Google
CAS Numbers: 491-80-5 , [491-80-5]
491-80-5; biochanin A; biochanin-A
5,7-Dihydrox -4'-methoxyisoflavone
5,7-Dihydrox -4'-methoxyisoflavone [491-80-5]; (Biochanin A, 98%)
5,7-Dihydroxy-3-(4-methoxy-phenyl)-chromen-4-one
5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
5,7-Dihydroxy-4'-methoxyisoflavone
5,7-Dihydroxy-4'-methoxyisoflavone, 98%
5,7-Dihydroxy-4?-methoxyisoflavone
Biochanin A (4-Methylgenistein)
Biochanin A [491-80-5]; (5,7-Dihydroxy-4'-methoxyisoflavone)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.80 | 3.23 | -13.43 | 2 | 5 | 0 | 80 | 284.267 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_source | Constit. of clover (Trifolium repens), Dalbergia and Cotoneaster spp. Widely distributed in the Leguminosae (Papilionoideae), also in Cotoneaster pannosa and Cotoneaster serot | ZereneX Building Blocks |
| M.P. | 210-213 C | Indofine |
| Melting_Point | 210-213? | Alfa-Aesar |
| MP | 210-213o C | Indofine |
| Melting_Point | 210-213° | Alfa-Aesar |
| Purity | 95% | Fluorochem |
| Patent Database Links | EP1808172 | ChEBI |
| mechanism | Estrogen | IBScreen Bioactives |
| Target | FAAH | Selleck Chemicals |
| Target | Others | Selleck Chemicals |
| APPEARANCE | Pale yellow powder | Indofine |
| Therapy | phytoestrogen | SMDC MicroSource |
| biological_use | Possesses sl. estrogenic activity | IBScreen Bioactives |
| SOLUBILITY | Soluble in 50mg/ml in acetone | Indofine |
| UniProt Database Links | UGFGT_MEDTR | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 400 | 0.43 | Binding ≤ 10μM |
| AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 400 | 0.43 | Binding ≤ 10μM |
| CBR1-1-E | Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2030 | 0.38 | Binding ≤ 10μM |
| CP19A-1-E | Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.53 | Binding ≤ 10μM |
| DHB2-1-E | Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9900 | 0.33 | Binding ≤ 10μM |
| Q965D7-2-E | Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 8000 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 10.2 | 0.53 | Binding ≤ 1μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 400 | 0.43 | Binding ≤ 1μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 400 | 0.43 | Binding ≤ 1μM |
| CBR1_HUMAN | P16152 | Carbonyl Reductase [NADPH] 1, Human | 2030 | 0.38 | Binding ≤ 10μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 10.2 | 0.53 | Binding ≤ 10μM |
| DHB2_HUMAN | P37059 | Estradiol 17-beta-dehydrogenase 2, Human | 9900 | 0.33 | Binding ≤ 10μM |
| Q965D7_PLAFA | Q965D7 | Fatty Acid Synthase, Plafa | 8000 | 0.34 | Binding ≤ 10μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 400 | 0.43 | Binding ≤ 10μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 400 | 0.43 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Estrogen biosynthesis | |
| Metabolism of serotonin | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
| Norepinephrine Neurotransmitter Release Cycle | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
No pre-computed analogs available. Try a structural similarity search.