| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 21 | No |
Popular Name: 2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol 2-(3,4-Dihydroxyphenyl)chroman-3…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 154-23-4 , 225937-10-0 , 35323-91-2 , 490-46-0 , 7295-85-4 , [225937-10-0] , [490-46-0]
(+)-Epicatechin; 35323-91-2; C09728; ent-Epicatechin
(+/-)-Catechin; C17590; Catechin
(-)-Epicatechin [490-46-0]; (3,5,7,3',4'-Pentahydroxyflavan)
(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
(2S,3S)-2-(3,4-Ddihydroxyphenyl)chroman-3,5,7-triol
(2S,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol
(2S,3S)-3',4',5,7-tetrahydroxyflavan-3-ol; (2S,3S)-3,3',4',5,7-pentahydroxyflavan
(_)-cis-3,3_,4_,5,7-Pentahydroxyflavane
| 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) | 1.37 | -4.3 | -13.35 | 5 | 6 | 0 | 110 | 290.271 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 132-140o C | Indofine |
| MP | 175-177 °C (anhydrous)(lit.) | Indofine |
| MP | 240 °C (dec.)(lit.) | Indofine |
| MP | 96 | TCI |
| Target | Activator of 90 kDa heat shock protein ATPase homolog 1(O95433)&Apoptosis regulator BAX(Q07812)&Cyclin-dependent kinase inhibitor 1(P38936)&Caspase-3(P42574)&Nitric oxide synthase, inducible(P35228)&Inhibitor of nuclear factor kappa-B kinase subunit beta( | Herbal Ingredients Targets |
| Target | Collagen alpha-4(IV) chain(P53420)&Matrix metalloproteinase-9(P14780)&P-selectin(P16109) | Herbal Ingredients Targets |
| Target | Erythroid transcription factor(P15976)&Transcription factor PU.1(P17947)&Nuclear factor erythroid 2-related factor 2(Q16236) | Herbal Ingredients Targets |
| Target | Prostaglandin G/H synthase 2(P35354)&Caspase-3(P42574)&Endothelin-1(P05305)&Glyceraldehyde-3-phosphate dehydrogenase(P04406)&Myc proto-oncogene protein(P01106)>Pase HRas(P01112)&Corticosteroid 11-beta-dehydrogenase isozyme 2(P80365)&Fatty acid synthase( | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 2420 | 0.37 | Binding ≤ 10μM |
| CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 4720 | 0.36 | Binding ≤ 10μM |
| CAH15-4-E | Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic | Eukaryotes | 7680 | 0.34 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 1840 | 0.38 | Binding ≤ 10μM |
| CAH3-2-E | Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic | Eukaryotes | 3580 | 0.36 | Binding ≤ 10μM |
| CAH4-3-E | Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic | Eukaryotes | 4900 | 0.35 | Binding ≤ 10μM |
| CAH5A-6-E | Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic | Eukaryotes | 4210 | 0.36 | Binding ≤ 10μM |
| CAH5B-4-E | Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic | Eukaryotes | 4020 | 0.36 | Binding ≤ 10μM |
| CAH6-1-E | Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic | Eukaryotes | 4910 | 0.35 | Binding ≤ 10μM |
| CAH7-2-E | Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic | Eukaryotes | 450 | 0.42 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 5030 | 0.35 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 2500 | 0.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 450 | 0.42 | Binding ≤ 1μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 7680 | 0.34 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 2420 | 0.37 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 1840 | 0.38 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 3580 | 0.36 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 4900 | 0.35 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 5030 | 0.35 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 4210 | 0.36 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 4020 | 0.36 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 4910 | 0.35 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 450 | 0.42 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 4720 | 0.36 | Binding ≤ 10μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 2500 | 0.37 | Binding ≤ 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 |
