| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 20 | No |
Popular Name: Emodin Emodin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 518-82-1 , 60529-33-1 , CAS# 518-82-1 , [518-82-1]
1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione
1,3,8-TRIHYDROXY-6-METHYL-9-10-ANTHRACENEDIONE;Emodin
1,3,8-Trihydroxy-6-methyl-anthraquinone
1,3,8-Trihydroxy-6-methylanthraquinone
3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE
| 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) | 3.01 | 1.74 | -10.81 | 3 | 5 | 0 | 95 | 270.24 | 0 | ↓ |
| Hi High (pH 8-9.5) | 3.01 | 2.52 | -45.75 | 2 | 5 | -1 | 98 | 269.232 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_source | Present in Cascara sagrada, in aloes and in other plant material. Isol. from Penicillium spp., Aspergillus spp. and from Anixiella micropetrusa | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 2.22e-01 g/l | DrugBank-experimental |
| MP | 252-257o C | Indofine |
| Mp [°C] | 253 | Acros Organics |
| MP | 253-260° | Oakwood Chemical |
| MP | 255 °C (dec.)(lit.) | Indofine |
| Purity | 97% | Fluorochem |
| therap | antibacterial, antineoplastic, cathartic, tyrosine kinase inhibitor | MicroSource Spectrum |
| biological_use | Antimicrobial | IBScreen Bioactives |
| Therapy | antimicrobial, antineoplastic, cathartic, tyrosine kinase inhibitor | SMDC MicroSource |
| biological_use | Antimicrobial | IBScreen Bioactives |
| biological_use | Antineoplastic agent | IBScreen Bioactives |
| biological_use | Cathartic agent | IBScreen Bioactives |
| Target | Dehydrogenase | Selleck Chemicals |
| Patent Database Links | EP1598081; EP1808169; US2007185145; US2007191330; US2007258913; US2007264324; US2007269537; WO2007094533; WO2007101202 | ChEBI |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation | Acros Organics |
| mechanism | Inhibitor of phosphoinositide- 3-kinase (PI3K)/AKT | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Monoamine oxidase inhibitor | IBScreen Bioactives |
| Target | Nitric oxide synthase, inducible(P35228)&Prostaglandin G/H synthase 2(P35354)&Transcription factor p65(Q04206)&Transcription factor AP-1(P05412)&Insulin receptor(P06213)&RAC-alpha serine/threonine-protein kinase(P31749)&Solute carrier family 2, facilitate | Herbal Ingredients Targets |
| Target | Others | Selleck Chemicals |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; 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 | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system 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 |
| Indications | type II diabetes | KeyOrganics Bioactives |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CSK21-1-E | Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 890 | 0.42 | Binding ≤ 10μM |
| CSK2B-1-E | Casein Kinase II Beta (cluster #1 Of 3), Eukaryotic | Eukaryotes | 890 | 0.42 | Binding ≤ 10μM |
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 770 | 0.43 | Binding ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 5200 | 0.37 | Binding ≤ 10μM |
| Z80928-6-O | HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other | Other | 5700 | 0.37 | Functional ≤ 10μM |
| Z81020-3-O | HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other | Other | 5200 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CSK21_HUMAN | P68400 | Casein Kinase II Alpha, Human | 890 | 0.42 | Binding ≤ 1μM |
| CSK2B_HUMAN | P67870 | Casein Kinase II Beta, Human | 890 | 0.42 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 770 | 0.43 | Binding ≤ 1μM |
| CSK21_HUMAN | P68400 | Casein Kinase II Alpha, Human | 1850 | 0.40 | Binding ≤ 10μM |
| CSK2B_HUMAN | P67870 | Casein Kinase II Beta, Human | 7300 | 0.36 | Binding ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 2700 | 0.39 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 1500 | 0.41 | Binding ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 5700 | 0.37 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 5200 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Condensation of Prometaphase Chromosomes | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 | |
| Signal transduction by L1 | |
| WNT mediated activation of DVL |
