| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA557826
Max Phase: Preclinical
Molecular Formula: C20H32O
Molecular Weight: 288.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C\C/C=C(\C)CC[C@H]2C(C)(C)[C@@H](\C=C/1)CC[C@]2(C)O
Standard InChI: InChI=1S/C20H32O/c1-15-7-6-8-16(2)10-12-18-19(3,4)17(11-9-15)13-14-20(18,5)21/h7-9,11,17-18,21H,6,10,12-14H2,1-5H3/b11-9-,15-7-,16-8-/t17-,18-,20-/m0/s1
Standard InChI Key: DQIFKVCQNNEBEN-LAHOQKHYSA-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: 288.48 | Molecular Weight (Monoisotopic): 288.2453 | AlogP: 5.42 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: 3.04 |
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):