ID: ALA1813186
Chembl Id: CHEMBL1813186
PubChem CID: 56683161
Max Phase: Preclinical
Molecular Formula: C13H18O4
Molecular Weight: 238.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(O)C1OCC(/C=C/CCC)=C1C(=O)O
Standard InChI: InChI=1S/C13H18O4/c1-3-5-6-7-9-8-17-12(10(14)4-2)11(9)13(15)16/h4,6-7,10,12,14H,2-3,5,8H2,1H3,(H,15,16)/b7-6+
Standard InChI Key: AXKRXBDIECXYJX-VOTSOKGWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 238.28 | Molecular Weight (Monoisotopic): 238.1205 | AlogP: 1.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.32 | CX Basic pKa: ┄ | CX LogP: 1.74 | CX LogD: -1.22 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: 2.09 |
| 1. de Oliveira CM, Silva GH, Regasini LO, Flausino O, López SN, Abissi BM, Berlinck RG, Sette LD, Bonugli-Santos RC, Rodrigues A, Bolzani Vda S, Araujo AR.. (2011) Xylarenones C-E from an endophytic fungus isolated from Alibertia macrophylla., 74 (6): [PMID:21510613] [10.1021/np1005983] |
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