| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3609101
Max Phase: Preclinical
Molecular Formula: C21H22O8
Molecular Weight: 402.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(/C=C/CO)OC[C@H]2[C@@H]1O
Standard InChI: InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-9,15,19,22-24,26H,5,10H2,1-2H3/b4-3+/t15-,19+,21-/m1/s1
Standard InChI Key: IBOLUJUHKDADNQ-XWEVTOJWSA-N
Associated Targets(non-human)
Amphibalanus amphitrite 109 Activities
Molecule Features
| Natural Product: No | 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: 402.40 | Molecular Weight (Monoisotopic): 402.1315 | AlogP: 1.27 | #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: 8.69 | CX Basic pKa: | CX LogP: 1.97 | CX LogD: 1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: 2.64 |
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):