| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266646
Max Phase: Preclinical
Molecular Formula: C35H34O9
Molecular Weight: 598.65
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c([C@H]2C[C@H](CCc3ccc(O)cc3)O[C@@H](c3ccc(O)cc3)[C@H]2O)c(O)c1C(=O)/C=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C35H34O9/c1-43-30-19-29(40)31(34(42)32(30)28(39)17-7-21-4-12-24(37)13-5-21)27-18-26(16-6-20-2-10-23(36)11-3-20)44-35(33(27)41)22-8-14-25(38)15-9-22/h2-5,7-15,17,19,26-27,33,35-38,40-42H,6,16,18H2,1H3/b17-7+/t26-,27+,33-,35-/m0/s1
Standard InChI Key: XVFLUEXTEKGHHD-SWNJXJGBSA-N
Associated Targets(non-human)
J774.1 238 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: 598.65 | Molecular Weight (Monoisotopic): 598.2203 | AlogP: 5.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 156.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.52 | CX Basic pKa: | CX LogP: 6.59 | CX LogD: 6.34 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.10 | Np Likeness Score: 1.38 |
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):