| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078053
Max Phase: Preclinical
Molecular Formula: C17H24O4
Molecular Weight: 292.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CCC(=O)O2
Standard InChI: InChI=1S/C17H24O4/c1-10-9-11-13-15(2,14(19)20-11)6-4-7-16(13,3)17(10)8-5-12(18)21-17/h10-11,13H,4-9H2,1-3H3/t10-,11-,13+,15+,16+,17-/m1/s1
Standard InChI Key: DFQREMVEHMYQMW-MZIBEIOLSA-N
Associated Targets(non-human)
Ileum 29 Activities
Molecule Features
| Natural Product: Yes | 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: 292.38 | Molecular Weight (Monoisotopic): 292.1675 | AlogP: 2.84 | #Rotatable Bonds: 0 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: 3.43 |
References
| 1. Rigano D, Aviello G, Bruno M, Formisano C, Rosselli S, Capasso R, Senatore F, Izzo AA, Borrelli F.. (2009) Antispasmodic effects and structure-activity relationships of labdane diterpenoids from Marrubium globosum ssp. libanoticum., 72 (8): [PMID:19650652] [10.1021/np9002756] |
Source
Source(1):