| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 21 | No |
Popular Name: Phenethyl 3-(3,4-dihydroxyphenyl)acrylate Phenethyl 3-(3,4-dihydroxyphenyl…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 100981-80-4 , 100981-80-4; 104594-70-9; 115610-29-2 , 104594-70-9 , 115610-29-2 , [104594-70-9]
104594-70-9; C10484; Caffeic acid phenethyl ester; Phenethyl caffeate
Caffeic acid phenethyl ester(CAPE)
Caffeic acid phenylethyl ester
| 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) | 3.36 | 6.23 | -10.48 | 2 | 4 | 0 | 67 | 284.311 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| therap | antineoplastic, antiinflammatory, immunomodulator, NFkB blocker | MicroSource Spectrum |
| Therapy | Inhibitors: Antioxidant/ NFkappa B inhibitor | SMDC Iconix |
| Target | NF-¦ĘB | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q7ZJM1-1-V | Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral | Viruses | 7000 | 0.34 | Binding ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 5012 | 0.35 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 4000 | 0.36 | Functional ≤ 10μM |
| Z80156-1-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other | Other | 9800 | 0.33 | Functional ≤ 10μM |
| Z80164-1-O | HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other | Other | 9500 | 0.33 | Functional ≤ 10μM |
| Z80418-2-O | RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other | Other | 193 | 0.45 | Functional ≤ 10μM |
| Z81057-1-O | HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other | Other | 8000 | 0.34 | Functional ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 8800 | 0.34 | Functional ≤ 10μM |
| Z80418-1-O | RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 2), Other | Other | 4518 | 0.36 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 10000 | 0.33 | Binding ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 2360 | 0.38 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 9800 | 0.33 | Functional ≤ 10μM |
| Z80164 | Z80164 | HT-1080 (Fibrosarcoma Cells) | 9500 | 0.33 | Functional ≤ 10μM |
| Z81057 | Z81057 | HUVEC (Umbilical Vein Endothelial Cells) | 8000 | 0.34 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 4000 | 0.36 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 5011.87234 | 0.35 | Functional ≤ 10μM |
| Z80418 | Z80418 | RAW264.7 (Monocytic-macrophage Leukemia Cells) | 193 | 0.45 | Functional ≤ 10μM |
| Z80418 | Z80418 | RAW264.7 (Monocytic-macrophage Leukemia Cells) | 4518 | 0.36 | ADME/T ≤ 10μM |
