ID: ALA2409058
Max Phase: Preclinical
Molecular Formula: C17H18O5
Molecular Weight: 302.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2
Standard InChI: InChI=1S/C17H18O5/c1-20-11-8-16(21-2)12-4-6-15(22-17(12)9-11)10-3-5-13(18)14(19)7-10/h3,5,7-9,15,18-19H,4,6H2,1-2H3/t15-/m0/s1
Standard InChI Key: OQHDHVCMAOKOKY-HNNXBMFYSA-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 |
|---|
| 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: 302.33 | Molecular Weight (Monoisotopic): 302.1154 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.21 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: 1.38 |
| 1. Moosophon P, Kanokmedhakul S, Kanokmedhakul K, Buayairaksa M, Noichan J, Poopasit K.. (2013) Antiplasmodial and cytotoxic flavans and diarylpropanes from the stems of Combretum griffithii., 76 (7): [PMID:23795891] [10.1021/np400266h] |
Source(1):
