| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 10th, 2008 | 33 | No |
Popular Name: Celastrol Celastrol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 34157-83-0 , [34157-83-0]
3-Hydroxy-24-nor-2-oxo-1(10),3,5,7-friedelatetraen-29-oic Acid
D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, (20alpha)-
| 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) | 5.06 | 12.71 | -61.14 | 1 | 4 | -1 | 77 | 449.611 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 5.06 | 10.72 | -16.51 | 2 | 4 | 0 | 75 | 450.619 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Therapy | antineoplastic, antiinflamatory, NO synthesis inhibitor, chaperone stimulant | SMDC MicroSource |
| therap | antineoplastic, NO synthesis inhibitor, chaperone stimulant | MicroSource Spectrum |
| Target | Others | Selleck Chemicals |
| Target | Proteasome | Selleck Chemicals |
| Target | Transcription factor p65(Q04206)&Transcription factor AP-1(P05412)&Proto-oncogene c-Fos(P01100)&Nucleophosmin(P06748)&Endothelin-converting enzyme 1(P42892)&Endothelin-1(P05305)&Endothelin-1 receptor(P25101)&Poly [ADP-ribose] polymerase 4(Q9UKK3)&Cytochro | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HSF1-1-E | Heat Shock Factor Protein 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2600 | 0.24 | Binding ≤ 10μM |
| PTN11-2-E | Protein-tyrosine Phosphatase 2C (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3300 | 0.23 | Binding ≤ 10μM |
| Z50587-5-O | Homo Sapiens (cluster #5 Of 9), Other | Other | 80 | 0.30 | Functional ≤ 10μM |
| Z80387-2-O | PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #2 Of 3), Other | Other | 3150 | 0.23 | Functional ≤ 10μM |
| Z80418-3-O | RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other | Other | 270 | 0.28 | Functional ≤ 10μM |
| Z81170-2-O | LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other | Other | 2500 | 0.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HSF1_HUMAN | Q00613 | Heat Shock Factor Protein 1, Human | 1100 | 0.25 | Binding ≤ 10μM |
| PTN11_HUMAN | Q06124 | Protein-tyrosine Phosphatase 2C, Human | 3300 | 0.23 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 110 | 0.30 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 2500 | 0.24 | Functional ≤ 10μM |
| Z80387 | Z80387 | PC-12 (Adrenal Phaeochromacytoma Cells) | 3150 | 0.23 | Functional ≤ 10μM |
| Z80418 | Z80418 | RAW264.7 (Monocytic-macrophage Leukemia Cells) | 230 | 0.28 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon | |
| Attenuation phase | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| Costimulation by the CD28 family | |
| CTLA4 inhibitory signaling | |
| Downstream signal transduction | |
| FRS2-mediated cascade | |
| GAB1 signalosome | |
| HSF1 activation | |
| HSF1-dependent transactivation | |
| Interferon alpha/beta signaling | |
| Interleukin-3, 5 and GM-CSF signaling | |
| Interleukin-6 signaling | |
| Negative regulation of FGFR signaling | |
| Netrin mediated repulsion signals | |
| PD-1 signaling | |
| PECAM1 interactions | |
| PI-3K cascade | |
| PI3K Cascade | |
| PIP3 activates AKT signaling | |
| Platelet sensitization by LDL | |
| Prolactin receptor signaling | |
| Regulation of HSF1-mediated heat shock response | |
| Regulation of IFNA signaling | |
| Regulation of IFNG signaling | |
| Signal regulatory protein (SIRP) family interactions | |
| Signaling by Leptin | |
| Signaling by SCF-KIT | |
| Spry regulation of FGF signaling | |
| Tie2 Signaling |
