| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279017
Max Phase: Preclinical
Molecular Formula: C54H54O11
Molecular Weight: 879.02
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c([C@@H](/C=C/C[C@@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)[C@@H]1[C@H](/C=C/c2ccc(O)cc2)C[C@H](CCc2ccc(O)cc2)O[C@H]1c1ccc(O)cc1
Standard InChI: InChI=1S/C54H54O11/c1-64-48-32-47(61)50(46(36-15-26-43(59)27-16-36)4-2-3-39(55)19-6-34-9-22-41(57)23-10-34)53(63)51(48)52(62)49-38(14-5-33-7-20-40(56)21-8-33)31-45(30-13-35-11-24-42(58)25-12-35)65-54(49)37-17-28-44(60)29-18-37/h2,4-5,7-12,14-18,20-29,32,38-39,45-46,49,54-61,63H,3,6,13,19,30-31H2,1H3/b4-2+,14-5+/t38-,39-,45+,46+,49+,54+/m1/s1
Standard InChI Key: ZSUGETUQFKRFKC-MXKSRXTFSA-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: 879.02 | Molecular Weight (Monoisotopic): 878.3666 | AlogP: 10.00 | #Rotatable Bonds: 17 |
| Polar Surface Area: 197.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 4 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 7.63 | CX Basic pKa: | CX LogP: 11.24 | CX LogD: 11.03 |
| Aromatic Rings: 6 | Heavy Atoms: 65 | QED Weighted: 0.03 | 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):