ID: ALA3577210
Chembl Id: CHEMBL3577210
PubChem CID: 122177551
Max Phase: Preclinical
Molecular Formula: C20H22O7
Molecular Weight: 374.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1COC(C)=O
Standard InChI: InChI=1S/C20H22O7/c1-11-9-14(22)17(13(20(11)26-5)10-27-12(2)21)19(23)18-15(24-3)7-6-8-16(18)25-4/h6-9,22H,10H2,1-5H3
Standard InChI Key: CWWCKIYAPMTJLY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 374.39 | Molecular Weight (Monoisotopic): 374.1366 | AlogP: 3.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.51 | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: 0.54 |
| 1. Kim H, Yang I, Ryu SY, Won DH, Giri AG, Wang W, Choi H, Chin J, Hahn D, Kim E, Han C, Lee J, Nam SJ, Ho WK, Kang H.. (2015) Acredinones A and B, voltage-dependent potassium channel inhibitors from the sponge-derived fungus Acremonium sp. F9A015., 78 (3): [PMID:25689430] [10.1021/np5007586] |
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