| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 22 | No |
Popular Name: ELLAGIC ACID ELLAGIC ACID
Find On: PubMed — Wikipedia — Google
CAS Numbers: 133039-73-3 , 476-66-4 , [476-66-4]
2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione
4,4',5,5',6,6'-HEXAHYDROXYDIPHENIC ACID 2,6,2',6'-
4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone
4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone hydrate
476-66-4; C10788; Ellagic acid
acide ellagique; acido elagico; acidum ellagicum; ellagic acid
Ellagic acid [476-66-4]; (4,4',5,5',6,6'-Hexahydroxydiphenic acid dilactone)
| 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) | 0.94 | -1.09 | -13.29 | 4 | 8 | 0 | 141 | 302.194 | 0 | ↓ |
| Hi High (pH 8-9.5) | 0.49 | -0.46 | -37.99 | 3 | 8 | -1 | 144 | 301.186 | 0 | ↓ |
| Hi High (pH 8-9.5) | 0.94 | -0.07 | -45.06 | 3 | 8 | -1 | 144 | 301.186 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| SOLUBILITY | 1 M NaOH: 10 mg/mL, dark green | Indofine Natural Products |
| M.P | 350 °C | Indofine Natural Products |
| M.P | 350 °C; . | Indofine Natural Products |
| Melting_Point | 450? dec. | Alfa-Aesar |
| Melting_Point | 450° dec. | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 8.23e-01 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | APIChem |
| Mp [°C] | >360 | Acros Organics |
| M.P | >360 C | Indofine Natural Products |
| Notes | Glutathione S-transference inhibitor | Apollo Scientific Bioactives |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| Therapy | hemostatic, antineoplastic, antimutagenic | SMDC Pharmakon |
| Target | Interleukin-4(P05112)&G1/S-specific cyclin-D1(P24385)&Retinoblastoma-associated protein(P06400)&Hypoxia-inducible factor 1-alpha(Q16665)&Vascular endothelial growth factor A(P15692)&Transient receptor potential cation channel subfamily M member 2(O94759)& | Herbal Ingredients Targets |
| APPEARANCE | Merck Index 12, 3588 | Indofine Natural Products |
| 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 |
| SOLUBILITY | RTECS# DJ2620000; From Myrob nuts | Indofine Natural Products |
| APPEARANCE | tan to gray | Indofine Natural Products |
| Target | Topoisomerases | Selleck Chemicals |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-12-E | Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic | Eukaryotes | 2320 | 0.36 | Binding ≤ 10μM |
| CAH14-4-E | Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic | Eukaryotes | 8910 | 0.32 | Binding ≤ 10μM |
| CAH2-15-E | Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic | Eukaryotes | 2180 | 0.36 | Binding ≤ 10μM |
| CAH4-14-E | Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic | Eukaryotes | 9080 | 0.32 | Binding ≤ 10μM |
| CAH5A-6-E | Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic | Eukaryotes | 7590 | 0.33 | Binding ≤ 10μM |
| CAH6-8-E | Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic | Eukaryotes | 7060 | 0.33 | Binding ≤ 10μM |
| CAH7-8-E | Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic | Eukaryotes | 6320 | 0.33 | Binding ≤ 10μM |
| CAH9-11-E | Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic | Eukaryotes | 9370 | 0.32 | Binding ≤ 10μM |
| CSK21-2-E | Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic | Eukaryotes | 40 | 0.47 | Binding ≤ 10μM |
| CSK2B-3-E | Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic | Eukaryotes | 40 | 0.47 | Binding ≤ 10μM |
| ERG1-3-E | Squalene Monooxygenase (cluster #3 Of 3), Eukaryotic | Eukaryotes | 2000 | 0.36 | Binding ≤ 10μM |
| FGR-2-E | Tyrosine-protein Kinase FGR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 9400 | 0.32 | Binding ≤ 10μM |
| GSK3B-7-E | Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic | Eukaryotes | 7500 | 0.33 | Binding ≤ 10μM |
| KAPCA-3-E | CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #3 Of 4), Eukaryotic | Eukaryotes | 600 | 0.40 | Binding ≤ 10μM |
| KAPCB-3-E | CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #3 Of 3), Eukaryotic | Eukaryotes | 600 | 0.40 | Binding ≤ 10μM |
| KAPCG-2-E | CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 600 | 0.40 | Binding ≤ 10μM |
| KSYK-2-E | Tyrosine-protein Kinase SYK (cluster #2 Of 2), Eukaryotic | Eukaryotes | 4300 | 0.34 | Binding ≤ 10μM |
| LYN-1-E | Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2900 | 0.35 | Binding ≤ 10μM |
| SRC-1-E | Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic | Eukaryotes | 300 | 0.42 | Binding ≤ 10μM |
| Z50136-3-O | Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #3 Of 3), Other | Other | 300 | 0.42 | Functional ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 330 | 0.41 | Functional ≤ 10μM |
| Z50426-4-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other | Other | 970 | 0.38 | Functional ≤ 10μM |
| Q7ZJM1-1-V | Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral | Viruses | 5100 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KAPCA_HUMAN | P17612 | CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human | 600 | 0.40 | Binding ≤ 1μM |
| KAPCB_HUMAN | P22694 | CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human | 600 | 0.40 | Binding ≤ 1μM |
| KAPCG_HUMAN | P22612 | CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human | 600 | 0.40 | Binding ≤ 1μM |
| CSK21_HUMAN | P68400 | Casein Kinase II Alpha, Human | 40 | 0.47 | Binding ≤ 1μM |
| CSK21_RAT | P19139 | Casein Kinase II Alpha, Rat | 20 | 0.49 | Binding ≤ 1μM |
| CSK2B_RAT | P67874 | Casein Kinase II Beta, Rat | 20 | 0.49 | Binding ≤ 1μM |
| SRC_HUMAN | P12931 | Tyrosine-protein Kinase SRC, Human | 300 | 0.42 | Binding ≤ 1μM |
| KAPCA_HUMAN | P17612 | CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human | 3500 | 0.35 | Binding ≤ 10μM |
| KAPCB_HUMAN | P22694 | CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human | 3500 | 0.35 | Binding ≤ 10μM |
| KAPCG_HUMAN | P22612 | CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human | 3500 | 0.35 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 2320 | 0.36 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 2180 | 0.36 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 9080 | 0.32 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 9370 | 0.32 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 7590 | 0.33 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 7060 | 0.33 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 6320 | 0.33 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 8910 | 0.32 | Binding ≤ 10μM |
| CSK21_RAT | P19139 | Casein Kinase II Alpha, Rat | 20 | 0.49 | Binding ≤ 10μM |
| CSK21_HUMAN | P68400 | Casein Kinase II Alpha, Human | 40 | 0.47 | Binding ≤ 10μM |
| CSK2B_RAT | P67874 | Casein Kinase II Beta, Rat | 20 | 0.49 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 7500 | 0.33 | Binding ≤ 10μM |
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 5100 | 0.34 | Binding ≤ 10μM |
| ERG1_RAT | P52020 | Squalene Monooxygenase, Rat | 2000 | 0.36 | Binding ≤ 10μM |
| FGR_RAT | Q6P6U0 | Tyrosine-protein Kinase FGR, Rat | 9400 | 0.32 | Binding ≤ 10μM |
| LYN_RAT | Q07014 | Tyrosine-protein Kinase Lyn, Rat | 2900 | 0.35 | Binding ≤ 10μM |
| SRC_HUMAN | P12931 | Tyrosine-protein Kinase SRC, Human | 300 | 0.42 | Binding ≤ 10μM |
| KSYK_RAT | Q64725 | Tyrosine-protein Kinase SYK, Rat | 4300 | 0.34 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 180 | 0.43 | Functional ≤ 10μM |
| Z50136 | Z50136 | Plasmodium Falciparum (isolate FcB1 / Columbia) | 300 | 0.42 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 970 | 0.38 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of gene expression by SREBF (SREBP) | |
| AKT phosphorylates targets in the cytosol | |
| Antigen activates B Cell Receptor (BCR) leading to generation of second messenge | |
| APC truncation mutants have impaired AXIN binding | |
| AXIN missense mutants destabilize the destruction complex | |
| Beta-catenin phosphorylation cascade | |
| CD28 co-stimulation | |
| Cell surface interactions at the vascular wall | |
| Cholesterol biosynthesis | |
| Condensation of Prometaphase Chromosomes | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CREB phosphorylation through the activation of Adenylate Cyclase | |
| CRMPs in Sema3A signaling | |
| CTLA4 inhibitory signaling | |
| DARPP-32 events | |
| Degradation of beta-catenin by the destruction complex | |
| disassembly of the destruction complex and recruitment of AXIN to the membrane | |
| EPH-ephrin mediated repulsion of cells | |
| EPH-Ephrin signaling | |
| EPHA-mediated growth cone collapse | |
| EPHB-mediated forward signaling | |
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Factors involved in megakaryocyte development and platelet production | |
| Fc epsilon receptor (FCERI) signaling | |
| FCERI mediated Ca+2 mobilization | |
| FCERI mediated MAPK activation | |
| FCERI mediated NF-kB activation | |
| FCGR activation | |
| Glucagon-like Peptide-1 (GLP1) regulates insulin secretion | |
| Gluconeogenesis | |
| GPVI-mediated activation cascade | |
| Growth hormone receptor signaling | |
| Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis | |
| Interleukin-3, 5 and GM-CSF signaling | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| misspliced GSK3beta mutants stabilize beta-catenin | |
| PKA activation | |
| PKA activation in glucagon signalling | |
| PKA-mediated phosphorylation of CREB | |
| PKA-mediated phosphorylation of key metabolic factors | |
| Platelet Adhesion to exposed collagen | |
| Platelet sensitization by LDL | |
| Rap1 signalling | |
| Recruitment of mitotic centrosome proteins and complexes | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Regulation of HSF1-mediated heat shock response | |
| Regulation of insulin secretion | |
| Regulation of KIT signaling | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Reversible hydration of carbon dioxide | |
| Role of LAT2/NTAL/LAB on calcium mobilization | |
| S33 mutants of beta-catenin aren't phosphorylated | |
| S37 mutants of beta-catenin aren't phosphorylated | |
| S45 mutants of beta-catenin aren't phosphorylated | |
| Signal transduction by L1 | |
| Signaling by ERBB2 | |
| Signaling by SCF-KIT | |
| T41 mutants of beta-catenin aren't phosphorylated | |
| truncations of AMER1 destabilize the destruction complex | |
| Vasopressin regulates renal water homeostasis via Aquaporins | |
| VEGFA-VEGFR2 Pathway | |
| WNT mediated activation of DVL |
No pre-computed analogs available. Try a structural similarity search.