| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3609102
Max Phase: Preclinical
Molecular Formula: C21H24O8
Molecular Weight: 404.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(CC(C)O)=CC2=CC(=O)[C@@]1(C)O
Standard InChI: InChI=1S/C21H24O8/c1-10-4-13(23)8-16(24)18(10)20(26)29-19-15-9-28-14(5-11(2)22)6-12(15)7-17(25)21(19,3)27/h4,6-8,11,15,19,22-24,27H,5,9H2,1-3H3/t11?,15-,19+,21-/m1/s1
Standard InChI Key: WKBBEOYRGCTFKF-KZVNWMJWSA-N
Associated Targets(non-human)
Amphibalanus amphitrite 109 Activities
Molecule Features
| 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 |
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: 404.42 | Molecular Weight (Monoisotopic): 404.1471 | AlogP: 1.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 133.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.90 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: 2.31 |
References
| 1. Zhao DL, Shao CL, Zhang Q, Wang KL, Guan FF, Shi T, Wang CY.. (2015) Azaphilone and Diphenyl Ether Derivatives from a Gorgonian-Derived Strain of the Fungus Penicillium pinophilum., 78 (9): [PMID:26291474] [10.1021/acs.jnatprod.5b00575] |
Source
Source(1):