| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 4th, 2010 | 33 | No |
Popular Name: Oleanolic acid Oleanolic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 2/1/508 , 508-02-1 , [508-02-1]
(3beta)-3-hydroxyolean-12-en-28-oic acid
3beta-hydroxyolean-12-en-28-oic acid
Astrantiagenin C; Caryophyllin; Giganteumgenin C; Oleanic acid; Virgaureagenin B
| 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) | 6.73 | 12.27 | -52.74 | 1 | 3 | -1 | 60 | 455.703 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 6.73 | 10.3 | -5.37 | 2 | 3 | 0 | 58 | 456.711 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 300? | Alfa-Aesar |
| Purity | 99% | APIChem |
| Patent Database Links | EP1674090; US2003114708; US2003171613; US2004185157; US2004220425; US2007178054; US2007184133; US2007231418; US2007254021; WO2007121352; WO2007126221 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DPOLB-2-E | DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic | Eukaryotes | 7500 | 0.22 | Binding ≤ 10μM |
| PTN1-3-E | Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic | Eukaryotes | 7600 | 0.22 | Binding ≤ 10μM |
| PTN2-2-E | T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3400 | 0.23 | Binding ≤ 10μM |
| GPBAR-2-E | G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2250 | 0.24 | Functional ≤ 10μM |
| NR1H4-2-E | Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Functional ≤ 10μM |
| Z50420-3-O | Trypanosoma Brucei Brucei (cluster #3 Of 7), Other | Other | 6400 | 0.22 | Functional ≤ 10μM |
| Z80928-4-O | HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other | Other | 4800 | 0.23 | Functional ≤ 10μM |
| Z80897-2-O | H9 (T-lymphoid Cells) (cluster #2 Of 2), Other | Other | 3700 | 0.23 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DPOLB_RAT | P06766 | DNA Polymerase Beta, Rat | 3700 | 0.23 | Binding ≤ 10μM |
| DPOLB_HUMAN | P06746 | DNA Polymerase Beta, Human | 8800 | 0.21 | Binding ≤ 10μM |
| PTN1_HUMAN | P18031 | Protein-tyrosine Phosphatase 1B, Human | 3370 | 0.23 | Binding ≤ 10μM |
| PTN2_HUMAN | P17706 | T-cell Protein-tyrosine Phosphatase, Human | 3400 | 0.23 | Binding ≤ 10μM |
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 0.1 | 0.42 | Functional ≤ 10μM |
| GPBAR_HUMAN | Q8TDU6 | G-protein Coupled Bile Acid Receptor 1, Human | 2250 | 0.24 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 4800 | 0.23 | Functional ≤ 10μM |
| Z50420 | Z50420 | Trypanosoma Brucei Brucei | 6400 | 0.22 | Functional ≤ 10μM |
| Z80897 | Z80897 | H9 (T-lymphoid Cells) | 3700 | 0.23 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Base-free sugar-phosphate removal via the single-nucleotide replacement pathway | |
| Class A/1 (Rhodopsin-like receptors) | |
| Endogenous sterols | |
| G alpha (s) signalling events | |
| Growth hormone receptor signaling | |
| Integrin alphaIIb beta3 signaling | |
| PPARA activates gene expression | |
| Recycling of bile acids and salts | |
| Regulation of IFNA signaling | |
| Regulation of IFNG signaling | |
| Removal of DNA patch containing abasic residue | |
| Resolution of AP sites via the single-nucleotide replacement pathway | |
| Synthesis of bile acids and bile salts | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol |
No pre-computed analogs available. Try a structural similarity search.