| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285384
Max Phase: Preclinical
Molecular Formula: C23H30O8
Molecular Weight: 434.49
Associated Items:
Representations
Canonical SMILES: COc1cc(CC[C@@H](CCCCc2cc(O)c(O)c(O)c2)OC(C)=O)cc(OC)c1O
Standard InChI: InChI=1S/C23H30O8/c1-14(24)31-17(7-5-4-6-15-10-18(25)22(27)19(26)11-15)9-8-16-12-20(29-2)23(28)21(13-16)30-3/h10-13,17,25-28H,4-9H2,1-3H3/t17-/m1/s1
Standard InChI Key: WLFLNCVIMCGFMM-QGZVFWFLSA-N
Associated Targets(non-human)
Hepatocyte 2621 Activities
Molecule Features
| Natural Product: No | 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: 434.49 | Molecular Weight (Monoisotopic): 434.1941 | AlogP: 3.80 | #Rotatable Bonds: 11 |
| Polar Surface Area: 125.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.95 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.24 | Np Likeness Score: 1.28 |
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):