| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 12 | No |
Popular Name: Gallic acid Gallic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 149-91-7 , 294660-92-7 , 5995-86-8 , 99-26-3 , [149-91-7] , [5995-86-8] , [99-26-3]
3,4,5-Trihydroxybenzoic acid hydrate
3,4,5-Trihydroxybenzoic acid monohydrate
3,4,5-Trihydroxybenzoic acid monohydrate, 99%
3,4,5-Trihydroxybenzoic acid monohydrate, ACS
3,4,5-Trihydroxybenzoic acid monohydrate, ACS, 98+%
3,4,5-Trihydroxybenzoic acid, anhydrous
3,4,5-Trihydroxybenzoic acid, anhydrous, 99%
3,4,5-TRIHYDROXYBENZOIC-2,6-D2 ACID
3,4,5-TRIHYDROXYBENZOIC-2,6-D2ACID
benzoic acid, 3,4,5-trihydroxy-
Bismuth subgallate hydrate, 98%
CHEBI:24178; CHEBI:14291; CHEBI:11686
| 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) | 0.59 | -2.02 | -47.55 | 3 | 5 | -1 | 101 | 169.112 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 0.291 | Bitter DB |
| MP | 249 - 251 | Enamine Building Blocks |
| MP | 249...251 | Enamine Building Blocks |
| Melting_Point | 250? dec. | Alfa-Aesar |
| Melting_Point | 250° dec. | Alfa-Aesar |
| Mp [°C] | 251 | Acros Organics |
| Mp [°C] | 253 | Acros Organics |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 98% | APIChem |
| Therapy | antineoplastic, astringent, antibacterial | SMDC Pharmakon |
| Melting_Point | ca 251? dec. | Alfa-Aesar |
| Melting_Point | ca 251° dec. | Alfa-Aesar |
| Patent Database Links | EP1834636; US2005049284; US2006281694; US2007212393; US2007249545; WO2007103555; WO2007106675; WO2007133981; WO2008153938 | ChEBI |
| UniProt Database Links | GALA_PSEPK; GALB_PSEPK; GALC_PSEPK; GALD_PSEPK; GALP_PSEPK; GALR_PSEPK; GALT_PSEPU; ML12B_BOVIN; ML12B_HUMAN; ML12B_MOUSE; ML12B_RAT; PPAP_HUMAN; ST1S3_DANRE; TAN_ASPOR | 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 |
| 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 |
| Target | Retinoblastoma-associated protein(P06400)&Transforming protein RhoA(P61586)&Mitogen-activated protein kinase 13(O15264)&Vascular endothelial growth factor C(P49767)&Vascular endothelial growth factor receptor 3(P35916)&Caspase-3(P42574) | Herbal Ingredients Targets |
| 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 |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-4-E | Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic | Eukaryotes | 3200 | 0.64 | Binding ≤ 10μM |
| CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 7780 | 0.60 | Binding ≤ 10μM |
| CAH13-1-E | Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic | Eukaryotes | 9860 | 0.58 | Binding ≤ 10μM |
| CAH14-4-E | Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic | Eukaryotes | 7030 | 0.60 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 2250 | 0.66 | Binding ≤ 10μM |
| CAH3-2-E | Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic | Eukaryotes | 7490 | 0.60 | Binding ≤ 10μM |
| CAH4-3-E | Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic | Eukaryotes | 9800 | 0.58 | Binding ≤ 10μM |
| CAH5A-6-E | Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic | Eukaryotes | 4080 | 0.63 | Binding ≤ 10μM |
| CAH5B-4-E | Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic | Eukaryotes | 9970 | 0.58 | Binding ≤ 10μM |
| CAH6-2-E | Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic | Eukaryotes | 6130 | 0.61 | Binding ≤ 10μM |
| CAH7-2-E | Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic | Eukaryotes | 6070 | 0.61 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 6990 | 0.60 | Binding ≤ 10μM |
| Q2PCB5-2-E | Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 4130 | 0.63 | Binding ≤ 10μM |
| Z100766-1-O | Radical Scavenging Activity (cluster #1 Of 2), Other | Other | 7300 | 0.60 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q2PCB5_DICLA | Q2PCB5 | Carbonic Anhydrase, Dicla | 4130 | 0.63 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 3200 | 0.64 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 2250 | 0.66 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 7490 | 0.60 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 9800 | 0.58 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 6990 | 0.60 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 4080 | 0.63 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 9970 | 0.58 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 6130 | 0.61 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 6070 | 0.61 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 7780 | 0.60 | Binding ≤ 10μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 9860 | 0.58 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 7030 | 0.60 | Binding ≤ 10μM |
| Z100766 | Z100766 | Radical Scavenging Activity | 6000 | 0.61 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.