| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA523995
Max Phase: Preclinical
Molecular Formula: C23H32O6
Molecular Weight: 404.50
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (+)-Spirolaxine
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H]2CCCCC[C@@H]1CCC[C@]2(CC[C@@H](C)O2)O1
Standard InChI: InChI=1S/C23H32O6/c1-15-10-12-23(28-15)11-6-8-17(29-23)7-4-3-5-9-19-18-13-16(24)14-20(26-2)21(18)22(25)27-19/h13-15,17,19,24H,3-12H2,1-2H3/t15-,17-,19-,23-/m1/s1
Standard InChI Key: CZIMFHQXGMXDMO-DGROVODQSA-N
Associated Targets(non-human)
BMEC (52 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: 404.50 | Molecular Weight (Monoisotopic): 404.2199 | AlogP: 5.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.39 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.74 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: 1.89 |
References
| 1. Bava A, Dallavalle S, Fronza G, Nasini G, Vajna de Pava O.. (2006) Absolute configuration of sporotricale and structure of 6-hydroxysporotricale., 69 (12): [PMID:17190462] [10.1021/np060212v] |
Source
Source(1):