| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4522612
Max Phase: Preclinical
Molecular Formula: C20H24O7
Molecular Weight: 376.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(O)CC(O)Cc2cc(OC)c3c(c2OC)OCO3)cc1
Standard InChI: InChI=1S/C20H24O7/c1-23-15-6-4-12(5-7-15)16(22)10-14(21)8-13-9-17(24-2)19-20(18(13)25-3)27-11-26-19/h4-7,9,14,16,21-22H,8,10-11H2,1-3H3
Standard InChI Key: GOTFIRGWZMBRTP-UHFFFAOYSA-N
Associated Targets(non-human)
Paracentrotus lividus 1138 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 376.41 | Molecular Weight (Monoisotopic): 376.1522 | AlogP: 2.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: 0.64 |
References
| 1. Tsyganov DV, Krayushkin MM, Konyushkin LD, Strelenko YA, Semenova MN, Semenov VV.. (2016) Facile Synthesis of Natural Alkoxynaphthalene Analogues from Plant Alkoxybenzenes., 79 (4): [PMID:26910798] [10.1021/acs.jnatprod.5b01007] |
Source
Source(1):