| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Marylaurencinol C
ID: ALA5287808
Chembl Id: CHEMBL5287808
Max Phase: Preclinical
Molecular Formula: C16H16O5
Molecular Weight: 288.30
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc2c(c(OC)c1O)-c1c(ccc(O)c1O)CC2
Standard InChI: InChI=1S/C16H16O5/c1-20-11-7-9-4-3-8-5-6-10(17)14(18)12(8)13(9)16(21-2)15(11)19/h5-7,17-19H,3-4H2,1-2H3
Standard InChI Key: YNUPETJQPYYIIW-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Trichophyton rubrum (3646 Activities)
Molecule Features
| Natural Product: No | 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 |
|---|
Calculated Properties
| Molecular Weight: 288.30 | Molecular Weight (Monoisotopic): 288.0998 | AlogP: 2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.01 | CX Basic pKa: | CX LogP: 2.96 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: 1.65 |
References
| 1. Tóth B, Hohmann J, Vasas A.. (2018) Phenanthrenes: A Promising Group of Plant Secondary Metabolites., 81 (3.0): [PMID:29280630] [10.1021/acs.jnatprod.7b00619] |
Source
Source(1):