| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MARRULIBACETAL
ID: ALA1080253
Max Phase: Preclinical
Molecular Formula: C22H34O7
Molecular Weight: 410.51
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Marrulibacetal
Synonyms from Alternative Forms(1):
Canonical SMILES: CCO[C@@H]1O[C@@H]2O[C@]3(CC[C@]2(O)[C@H]1O)[C@H](C)C[C@H]1OC(=O)[C@@]2(C)CCC[C@@]3(C)[C@@H]12
Standard InChI: InChI=1S/C22H34O7/c1-5-26-16-15(23)21(25)9-10-22(29-18(21)28-16)12(2)11-13-14-19(3,17(24)27-13)7-6-8-20(14,22)4/h12-16,18,23,25H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,18-,19+,20+,21+,22-/m1/s1
Standard InChI Key: ROLCCWPTXCTWNC-PQWYHOPNSA-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: 410.51 | Molecular Weight (Monoisotopic): 410.2305 | AlogP: 2.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.77 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: 3.33 |
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):