| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 6th, 2009 | 35 | No |
Popular Name: Arjunolic acid Arjunolic acid
Find On: PubMed — Wikipedia — Google
CAS Number: [465-00-9]
(2alpha,3beta,4alpha)-2,3,23-Trihydroxy-olean-12-en-28-oic acid
(2alpha,3beta,4alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid
| 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) | 4.63 | 7.67 | -55.12 | 3 | 5 | -1 | 101 | 487.701 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 4.63 | 5.69 | -9.05 | 4 | 5 | 0 | 98 | 488.709 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4-2-E | Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 0.1 | 0.40 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| PPARA activates gene expression | |
| Recycling of bile acids and salts | |
| 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 |
