| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281015
Max Phase: Preclinical
Molecular Formula: C20H24O5
Molecular Weight: 344.41
Associated Items:
Representations
Canonical SMILES: COc1cc(CCC(=O)CCCCc2ccc(O)c(O)c2)ccc1O
Standard InChI: InChI=1S/C20H24O5/c1-25-20-13-15(8-11-18(20)23)6-9-16(21)5-3-2-4-14-7-10-17(22)19(24)12-14/h7-8,10-13,22-24H,2-6,9H2,1H3
Standard InChI Key: YHZDCZYZLPBRTC-UHFFFAOYSA-N
Associated Targets(non-human)
Hepatocyte 2621 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 344.41 | Molecular Weight (Monoisotopic): 344.1624 | AlogP: 3.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: 0.96 |
References
| 1. Vanucci-Bacqué C, Bedos-Belval F.. (2021) Anti-inflammatory activity of naturally occuring diarylheptanoids - A review., 31 [PMID:33422907] [10.1016/j.bmc.2020.115971] |
Source
Source(1):