| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Imbricatin
ID: ALA5289753
Chembl Id: CHEMBL5289753
Max Phase: Preclinical
Molecular Formula: C16H14O4
Molecular Weight: 270.28
Associated Items:
Names and Identifiers
Canonical SMILES: COc1c(O)cc2c3c1COc1cc(O)cc(c1-3)CC2
Standard InChI: InChI=1S/C16H14O4/c1-19-16-11-7-20-13-6-10(17)4-8-2-3-9(5-12(16)18)14(11)15(8)13/h4-6,17-18H,2-3,7H2,1H3
Standard InChI Key: GNUBOQVVIAMPSG-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
HaCaT (4069 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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Molecule Features
| Natural Product: Yes | 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 |
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Calculated Properties
| Molecular Weight: 270.28 | Molecular Weight (Monoisotopic): 270.0892 | AlogP: 2.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.35 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: 1.78 |
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):