| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 12 | No |
Popular Name: 3-(4-Hydroxyphenyl)acrylic acid 3-(4-Hydroxyphenyl)acrylic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 4501-31-9 , 501-98-4 , 7400-08-0 , [501-98-4] , [7400-08-0]
"trans-4-Hydroxycinnamic acid, 98%"
(2E)-3-(4-hydroxyphenyl)acrylate; trans-4-coumarate; trans-p-coumarate
(2E)-3-(4-hydroxyphenyl)acrylic acid
(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
(E)-3-(4-hydroxyphenyl)acrylic acid
3-(4-Hydroxy-phenyl)-acrylic acid
3-(4-hydroxyphenyl)acrylate; 4-coumarate
4-Hydroxycinnamic Acid [7400-08-0]; (4-Coumarin acid)
4-hydroxycinnamic acid; bmse010208; p-Coumaric acid
4-HYDROXYCINNAMIC ACID; [7400-08-0]
CHEBI:11978; CHEBI:20347; CHEBI:12007
p-Hydroxycinnamic acid, 98%, predominantly trans
| 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) | 1.43 | 2.5 | -50.43 | 1 | 3 | -1 | 60 | 163.152 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.02e+00 g/l | DrugBank-experimental |
| Mp [°C] | 214 | Acros Organics |
| MP | 216-217o C | Indofine |
| UniProt Database Links | 4CL1_ARATH; 4CL1_DICDI; 4CL1_ORYSJ; 4CL1_PETCR; 4CL1_SOLTU; 4CL1_SOYBN; 4CL1_TOBAC; 4CL2_ARATH; 4CL2_DICDI; 4CL2_ORYSJ; 4CL2_PETCR; 4CL2_SOLTU; 4CL2_SOYBN; 4CL2_TOBAC; 4CL3_ARATH; 4CL3_DICDI; 4CL3_ORYSJ; 4CL4_ARATH; 4CL4_ORYSJ; 4CL5_ORYSJ; 4CL_PINTA; 4CL_ | ChEBI |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 98% | Fluorochem |
| Melting_Point | ca 214? dec. | Alfa-Aesar |
| Melting_Point | ca 214° dec. | Alfa-Aesar |
| Target | Estrogen receptor(P03372)&Androgen receptor(P10275)&G1/S-specific cyclin-D1(P24385)&G1/S-specific cyclin-D2(P30279) | Herbal Ingredients Targets |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| 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 |
| UniProt Database Links | PALY_MAIZE; PALY_RHOTO; TALY_RALME; TAM_CHOCO; TAM_MYXFU; TAM_MYXSM; TAM_STRGL; U72E2_ARATH; U72E3_ARATH; U84A1_ARATH; U84A3_ARATH; U84A4_ARATH | ChEBI |
| 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 |
| 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 | 1070 | 0.70 | Binding ≤ 10μM |
| CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 8010 | 0.59 | Binding ≤ 10μM |
| CAH14-4-E | Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic | Eukaryotes | 6680 | 0.60 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 980 | 0.70 | Binding ≤ 10μM |
| CAH3-1-E | Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic | Eukaryotes | 7570 | 0.60 | Binding ≤ 10μM |
| CAH4-3-E | Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic | Eukaryotes | 9600 | 0.59 | Binding ≤ 10μM |
| CAH5A-8-E | Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic | Eukaryotes | 5960 | 0.61 | Binding ≤ 10μM |
| CAH5B-4-E | Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic | Eukaryotes | 7760 | 0.60 | Binding ≤ 10μM |
| CAH6-2-E | Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic | Eukaryotes | 6720 | 0.60 | Binding ≤ 10μM |
| CAH7-2-E | Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic | Eukaryotes | 5230 | 0.62 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 5330 | 0.62 | Binding ≤ 10μM |
| Z50594-8-O | Mus Musculus (cluster #8 Of 9), Other | Other | 190 | 0.78 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 980 | 0.70 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 1070 | 0.70 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 980 | 0.70 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 7570 | 0.60 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 9600 | 0.59 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 5330 | 0.62 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 5960 | 0.61 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 7760 | 0.60 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 6720 | 0.60 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 5230 | 0.62 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 8010 | 0.59 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 6680 | 0.60 | Binding ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 190 | 0.78 | 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 |
