| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA571450
Max Phase: Preclinical
Molecular Formula: C20H32
Molecular Weight: 272.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (+)-Cembrene
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1=C\C/C=C(\C)CC/C=C(\C)CC[C@H](C(C)C)/C=C\1
Standard InChI: InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10-,19-11+/t20-/m1/s1
Standard InChI Key: DMHADBQKVWXPPM-JIZJNWKMSA-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: 272.48 | Molecular Weight (Monoisotopic): 272.2504 | AlogP: 6.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: 2.77 |
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):