| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 15th, 2008 | 19 | Yes |
Popular Name: Daidzein Daidzein
Find On: PubMed — Wikipedia — Google
CAS Numbers: 220930-96-1 , 486-66-8 , [486-66-8]
4H-1-benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-
7,4'-Dihydroxyisoflavone [486-66-8] ; (Daidzein)
7,4'-dihydroxyisoflavone; daidzein
7-Hydroxy-3-(4-hydroxy-phenyl)-chromen-4-one
7-Hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
7-Hydroxy-3-(4-hydroxy_phenyl)-4H-1-benzo_pyran-4-one
7-Hydroxy-3-(4-hydroxy_phenyl)_chromone
Daidzein [486-66-8]; (7,4'-Dihydroxyisoflavone)
Daidzein [486-66-8]; (7,4'-Dihydroxyisoflavone;7-hydroxy-3-(4-hydroxyphenyl)-4h-1-benzopyran-4-one)
| 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) | 2.56 | 2.64 | -11.61 | 2 | 4 | 0 | 71 | 254.241 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_source | Widespread isoflavone in the Leguminosae (Papilionoideae) eg. in Chamaecytisus spp., Cytisus spp., Phaseolus spp. Also from Streptomyces xanthophaeus | ZereneX Building Blocks |
| Molecular_Solubility | 2.854 | Bitter DB |
| Melting_Point | 328-332? dec. | Alfa-Aesar |
| Melting_Point | 328-332° dec. | Alfa-Aesar |
| MP | 330-331o C | Indofine |
| M.P | 367.5C | Indofine |
| UniProt Database Links | 7OMT6_MEDSA; 7OMT8_MEDSA; 7OMT9_MEDSA; CHOMT_MEDSA; D7OMT_GLYEC; GBA3_HUMAN; HIDH_SOYBN; HIDM_GLYEC; I4OMT_GLYEC; I4OMT_LOTJA; I4OMT_MEDTR; I7GT1_SOYBN; M3OM1_PEA; M3OM2_PEA; SOMT2_SOYBN; U73B2_ARATH; UBGAT_SCUBA; UGAT_BELPE; UGFGT_MEDTR | ChEBI |
| Purity | 98% | Fluorochem |
| biological_use | Antiaggregant | IBScreen Bioactives |
| biological_use | Antialcoholic | IBScreen Bioactives |
| biological_use | Antioxydant | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Counteract damaging effects of free radicals in tissues, regulates cell division and cell survival | IBScreen Bioactives |
| Patent Database Links | EP0827698; EP0829261; EP0903143; EP1046396; EP1166643; EP1174144; EP1180331; EP1491192; EP1600061; EP1623707; EP1634601; EP1649760; EP1656942; EP1669080; EP1767215; EP1825856; EP1834636; EP1839663; EP1854462; EP1908463; EP1911358; EP1932516; EP1944021; EP | ChEBI |
| APPEARANCE | Fine off white solid | Indofine |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H315: Causes skin irritation | Acros Organics |
| Notes | Inactive analogue of the tyrosine kinase inhibitor Genistein | Apollo Scientific Bioactives |
| Target | Interleukin-6(P05231)&Prostaglandin G/H synthase 2(P35354)&Superoxide dismutase [Cu-Zn](P00441)&Mitogen-activated protein kinase 1(P28482)&Mitogen-activated protein kinase 13(O15264)&Brain-derived neurotrophic factor(P23560)&Caveolin-1(Q03135)&Sterol regu | Herbal Ingredients Targets |
| Warnings | IRRITANT | Matrix Scientific |
| Indications | isoflavone | KeyOrganics Bioactives |
| Therapy | Isoflavonoid cytostatic agent that arrests the cell cycle at G1; inhibitor of mitochondrial aldehyde dehydrogenase | SMDC MicroSource |
| Target | Others | Selleck Chemicals |
| P phrase | P302+ P352: IF ON SKIN: Wash with plenty of soap and water | Acros Organics |
| P phrase | P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present | Acros Organics |
| R phrase | R36/38: Irritating to eyes and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| SOLUBILITY | Soluble in acohol, ether | Indofine |
| SOLUBILITY | Soluble in alcohol,ether | Indofine |
| SOLUBILITY | Soluble in DMSO | Indofine |
| APPEARANCE | White Powder | Indofine |
| Hazard | XI: Irritant | Acros Organics |
| M.P. | ~350 C (dec) | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALDH2-1-E | Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9000 | 0.37 | Binding ≤ 10μM |
| AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 30 | 0.55 | Binding ≤ 10μM |
| AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 30 | 0.55 | Binding ≤ 10μM |
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 6300 | 0.38 | Binding ≤ 10μM |
| ESR2-4-E | Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic | Eukaryotes | 5900 | 0.39 | Binding ≤ 10μM |
| Z81068-1-O | Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other | Other | 1200 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 450 | 0.47 | Binding ≤ 1μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 300 | 0.48 | Binding ≤ 1μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 30 | 0.55 | Binding ≤ 1μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 30 | 0.55 | Binding ≤ 1μM |
| ALDH2_HUMAN | P05091 | Aldehyde Dehydrogenase, Human | 9000 | 0.37 | Binding ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 1800 | 0.42 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 1100 | 0.44 | Binding ≤ 10μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 30 | 0.55 | Binding ≤ 10μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 30 | 0.55 | Binding ≤ 10μM |
| Z81068 | Z81068 | Ishikawa (Uterine Carcinoma Cells) | 1200 | 0.44 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Ethanol oxidation | |
| Metabolism of serotonin | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
| Norepinephrine Neurotransmitter Release Cycle | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 |
No pre-computed analogs available. Try a structural similarity search.