ID: ALA492159
Chembl Id: CHEMBL492159
PubChem CID: 44566401
Max Phase: Preclinical
Molecular Formula: C23H34O6
Molecular Weight: 406.52
Molecule Type: Small molecule
Associated Items:
Synonyms: (+)-(7R,13'R)-Sporotricale | CHEMBL492159|(+)-(7R,13'R)-sporotricale
Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H]2CCCCCCCCCC1(O)CC[C@@H](C)O1
Standard InChI: InChI=1S/C23H34O6/c1-16-11-13-23(26,29-16)12-9-7-5-3-4-6-8-10-19-18-14-17(24)15-20(27-2)21(18)22(25)28-19/h14-16,19,24,26H,3-13H2,1-2H3/t16-,19-,23?/m1/s1
Standard InChI Key: FEOQJESGRFUTMF-FVFSQFTHSA-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: 406.52 | Molecular Weight (Monoisotopic): 406.2355 | AlogP: 5.01 | #Rotatable Bonds: 11 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.39 | CX Basic pKa: ┄ | CX LogP: 5.00 | CX LogD: 4.96 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: 2.04 |
| 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] |
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