| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA564595
Max Phase: Preclinical
Molecular Formula: C20H34O2
Molecular Weight: 306.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C1=C\[C@H](O)C[C@](C)(O)/C=C\[C@@H](C(C)C)CC/C(C)=C/CC1
Standard InChI: InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7+,17-13-/t18-,19-,20+/m0/s1
Standard InChI Key: RIVKDDXPCFBMOV-MGVZDCCKSA-N
Associated Targets(Human)
Phospholipase A2 group 1B 720 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 306.49 | Molecular Weight (Monoisotopic): 306.2559 | AlogP: 4.78 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: 3.33 |
References
| 1. Yu BZ, Kaimal R, Bai S, El Sayed KA, Tatulian SA, Apitz RJ, Jain MK, Deng R, Berg OG.. (2009) Effect of guggulsterone and cembranoids of Commiphora mukul on pancreatic phospholipase A(2): role in hypocholesterolemia., 72 (1): [PMID:19102680] [10.1021/np8004453] |
Source
Source(1):