| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272188
Max Phase: Preclinical
Molecular Formula: C29H38O11
Molecular Weight: 562.61
Associated Items:
Representations
Canonical SMILES: CCC(C)C(=O)O[C@@H]1[C@@H](O[C@@H](CCc2ccc(O)c(O)c2)CC(=O)CCc2ccc(O)c(O)c2)OC[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C29H38O11/c1-3-16(2)28(37)40-27-26(36)25(35)15-38-29(27)39-20(9-5-18-7-11-22(32)24(34)13-18)14-19(30)8-4-17-6-10-21(31)23(33)12-17/h6-7,10-13,16,20,25-27,29,31-36H,3-5,8-9,14-15H2,1-2H3/t16?,20-,25-,26+,27-,29+/m0/s1
Standard InChI Key: DCXFPVCKNREVLL-MNJSCZPJSA-N
Associated Targets(non-human)
RAW264.7 28094 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: 562.61 | Molecular Weight (Monoisotopic): 562.2414 | AlogP: 2.45 | #Rotatable Bonds: 13 |
| Polar Surface Area: 183.21 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.08 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: 1.71 |
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):