ID: ALA1079136
Chembl Id: CHEMBL1079136
PubChem CID: 46883184
Max Phase: Preclinical
Molecular Formula: C20H28O5
Molecular Weight: 348.44
Molecule Type: Small molecule
Associated Items:
Synonyms: Marrulibanoside | Marrulibanoside|CHEMBL1079136
Canonical SMILES: C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCC1=CC(=O)OC1
Standard InChI: InChI=1S/C20H28O5/c1-12-9-14-16-18(2,17(22)25-14)6-4-7-19(16,3)20(12,23)8-5-13-10-15(21)24-11-13/h10,12,14,16,23H,4-9,11H2,1-3H3/t12-,14-,16+,18+,19+,20-/m1/s1
Standard InChI Key: MJNZFQTXIXWYBH-CZCVWDQASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Molecular Weight: 348.44 | Molecular Weight (Monoisotopic): 348.1937 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.44 | CX Basic pKa: ┄ | CX LogP: 2.91 | CX LogD: 2.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: 3.73 |
| 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] |
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