ID: ALA512825
Chembl Id: CHEMBL512825
PubChem CID: 24878743
Max Phase: Preclinical
Molecular Formula: C22H32O4
Molecular Weight: 360.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC[C@]12CCC[C@](C)(CO)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@H]21
Standard InChI: InChI=1S/C22H32O4/c1-15(24)26-14-22-9-4-8-20(2,13-23)18(22)7-10-21(3)17-12-25-11-16(17)5-6-19(21)22/h11-12,18-19,23H,4-10,13-14H2,1-3H3/t18-,19-,20+,21-,22+/m0/s1
Standard InChI Key: SMXDQQCBDPYKBT-BIRZXAFVSA-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: 360.49 | Molecular Weight (Monoisotopic): 360.2301 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: 3.08 |
| 1. Carroll AR, Lamb J, Moni R, Hooper JN, Quinn RJ.. (2008) Spongian diterpenes with thyrotropin releasing hormone receptor 2 binding affinity from Spongia sp., 71 (5): [PMID:18407692] [10.1021/np070658r] |
Source(1):
