ID: ALA4760634
Chembl Id: CHEMBL4760634
PubChem CID: 162658906
Max Phase: Preclinical
Molecular Formula: C19H30O3
Molecular Weight: 306.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC/C=C/C=C/C=C/C=C\CCCCOC(=O)[C@H](O)C(C)C
Standard InChI: InChI=1S/C19H30O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-19(21)18(20)17(2)3/h5-12,17-18,20H,4,13-16H2,1-3H3/b6-5+,8-7+,10-9+,12-11-/t18-/m1/s1
Standard InChI Key: MFYVPBMNSAAFKP-SJXBUGQXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 306.45 | Molecular Weight (Monoisotopic): 306.2195 | AlogP: 4.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.49 | CX Basic pKa: ┄ | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.35 | Np Likeness Score: 1.24 |
| 1. Radulović N,Stevanović M,Nešić M,Stojanović N,Ranđelović P,Ranđelović V. (2020) Constituents of Bupleurum praealtum and Bupleurum veronense with Potential Immunomodulatory Activity., 83 (10.0): [PMID:33030341] [10.1021/acs.jnatprod.0c00437] |
Source(1):
