ID: ALA3617765
Chembl Id: CHEMBL3617765
PubChem CID: 86295273
Max Phase: Preclinical
Molecular Formula: C19H18O5
Molecular Weight: 326.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CCc2ccc(O)c(c2)-c2cc(ccc2O)CCC(=O)C1O
Standard InChI: InChI=1S/C19H18O5/c20-15-5-1-11-3-7-17(22)19(24)18(23)8-4-12-2-6-16(21)14(10-12)13(15)9-11/h1-2,5-6,9-10,19-21,24H,3-4,7-8H2
Standard InChI Key: XLFPSTUJYBEZIQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 326.35 | Molecular Weight (Monoisotopic): 326.1154 | AlogP: 2.14 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 94.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.69 | CX Basic pKa: ┄ | CX LogP: 3.24 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: 1.36 |
| 1. Sung SH, Lee M.. (2015) Anti-adipogenic activity of a new cyclic diarylheptanoid isolated from Alnus japonica on 3T3-L1 cells via modulation of PPARγ, C/EBPα and SREBP1c signaling., 25 (20): [PMID:26341132] [10.1016/j.bmcl.2015.08.032] |
Source(1):
