ID: ALA2059293
Chembl Id: CHEMBL2059293
PubChem CID: 51040596
Max Phase: Preclinical
Molecular Formula: C20H32O
Molecular Weight: 288.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@]1(C)CC[C@@]2(C)C3=CCC[C@](C)(CO)[C@@H]3CC[C@@H]2C1
Standard InChI: InChI=1S/C20H32O/c1-5-18(2)11-12-20(4)15(13-18)8-9-16-17(20)7-6-10-19(16,3)14-21/h5,7,15-16,21H,1,6,8-14H2,2-4H3/t15-,16-,18-,19-,20-/m1/s1
Standard InChI Key: YQXKHENEQRLREB-YKXHTNLXSA-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: 288.48 | Molecular Weight (Monoisotopic): 288.2453 | AlogP: 5.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: 3.37 |
| 1. Yu MS, Lee J, Lee JM, Kim Y, Chin YW, Jee JG, Keum YS, Jeong YJ.. (2012) Identification of myricetin and scutellarein as novel chemical inhibitors of the SARS coronavirus helicase, nsP13., 22 (12): [PMID:22578462] [10.1016/j.bmcl.2012.04.081] |
| 2. Kim HJ, Fei X, Cho SC, Choi BY, Ahn HC, Lee K, Seo SY, Keum YS.. (2015) Discovery of α-mangostin as a novel competitive inhibitor against mutant isocitrate dehydrogenase-1., 25 (23): [PMID:26508549] [10.1016/j.bmcl.2015.10.034] |
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