ID: ALA1078070
Max Phase: Preclinical
Molecular Formula: C20H30O5
Molecular Weight: 350.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@]1(CO[C@@H](O)C1)O2
Standard InChI: InChI=1S/C20H30O5/c1-12-9-13-15-17(2,16(22)24-13)5-4-6-18(15,3)20(12)8-7-19(25-20)10-14(21)23-11-19/h12-15,21H,4-11H2,1-3H3/t12-,13-,14-,15+,17+,18+,19+,20-/m1/s1
Standard InChI Key: IACFKHAQKGTVTR-VUKVDKESSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 350.46 | Molecular Weight (Monoisotopic): 350.2093 | AlogP: 2.79 | #Rotatable Bonds: 0 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.38 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: 3.70 |
| 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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