| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465333
Max Phase: Preclinical
Molecular Formula: C23H28O8
Molecular Weight: 432.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(CC1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1)OC
Standard InChI: InChI=1S/C23H28O8/c1-5-15(29-4)10-16-7-13-8-19(26)23(3,28)21(17(13)11-30-16)31-22(27)20-12(2)6-14(24)9-18(20)25/h6-9,15,17,21,24-25,28H,5,10-11H2,1-4H3/t15?,17-,21+,23-/m1/s1
Standard InChI Key: SXPPORPJSMJHSW-JVVYCOJMSA-N
Associated Targets(non-human)
Vibrio anguillarum 183 Activities
Vibrio parahaemolyticus 473 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 432.47 | Molecular Weight (Monoisotopic): 432.1784 | AlogP: 2.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.07 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: 2.22 |
References
| 1. Cao F, Meng ZH, Mu X, Yue YF, Zhu HJ.. (2019) Absolute Configuration of Bioactive Azaphilones from the Marine-Derived Fungus Pleosporales sp. CF09-1., 82 (2): [PMID:30724084] [10.1021/acs.jnatprod.8b01030] |
| 2. Cao F, Meng ZH, Mu X, Yue YF, Zhu HJ.. (2019) Absolute Configuration of Bioactive Azaphilones from the Marine-Derived Fungus Pleosporales sp. CF09-1., 82 (2): [PMID:30724084] [10.1021/acs.jnatprod.8b01030] |
Source
Source(1):