ID: ALA2251231
Chembl Id: CHEMBL2251231
PubChem CID: 25203538
Max Phase: Preclinical
Molecular Formula: C20H24O6
Molecular Weight: 360.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@@H]2CO)ccc1O
Standard InChI: InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20-/m1/s1
Standard InChI Key: MHXCIKYXNYCMHY-STXHMFSFSA-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 |
|---|
| 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: 360.41 | Molecular Weight (Monoisotopic): 360.1573 | AlogP: 2.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.75 | CX Basic pKa: ┄ | CX LogP: 2.31 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: 1.59 |
| 1. Nishiwaki H, Kumamoto M, Shuto Y, Yamauchi S.. (2011) Stereoselective syntheses of all stereoisomers of lariciresinol and their plant growth inhibitory activities., 59 (24): [PMID:22066904] [10.1021/jf203222w] |
Source(1):
