| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266479
Max Phase: Preclinical
Molecular Formula: C35H32O8
Molecular Weight: 580.63
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c([C@@H](/C=C/C[C@@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c2oc(-c3ccc(O)cc3)cc(=O)c12
Standard InChI: InChI=1S/C35H32O8/c1-42-32-20-29(40)33(35-34(32)30(41)19-31(43-35)23-10-17-27(39)18-11-23)28(22-8-15-26(38)16-9-22)4-2-3-24(36)12-5-21-6-13-25(37)14-7-21/h2,4,6-11,13-20,24,28,36-40H,3,5,12H2,1H3/b4-2+/t24-,28+/m1/s1
Standard InChI Key: FLIIBLJEEJQQBU-OUCBKASRSA-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: 580.63 | Molecular Weight (Monoisotopic): 580.2097 | AlogP: 6.36 | #Rotatable Bonds: 10 |
| Polar Surface Area: 140.59 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.32 | CX Basic pKa: | CX LogP: 6.03 | CX LogD: 4.92 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.12 | Np Likeness Score: 1.37 |
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] |
| 2. 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):