| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1077925
Max Phase: Preclinical
Molecular Formula: C18H28O5
Molecular Weight: 324.42
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@@]1(O)CCCC(=O)O
Standard InChI: InChI=1S/C18H28O5/c1-11-10-12-14-16(2,15(21)23-12)7-5-8-17(14,3)18(11,22)9-4-6-13(19)20/h11-12,14,22H,4-10H2,1-3H3,(H,19,20)/t11-,12-,14+,16+,17+,18-/m1/s1
Standard InChI Key: KRTAGCAAGRLSRQ-GCTGDKDVSA-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: 324.42 | Molecular Weight (Monoisotopic): 324.1937 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.53 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: -0.18 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: 3.09 |
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):