ID: ALA465605
Chembl Id: CHEMBL465605
PubChem CID: 10857367
Max Phase: Preclinical
Molecular Formula: C13H14O4
Molecular Weight: 234.25
Molecule Type: Small molecule
Associated Items:
Synonyms: Vidalenonone | vidalenonone|CHEMBL465605
Canonical SMILES: COC1(Cc2ccc(O)cc2)CC=C(O)C1=O
Standard InChI: InChI=1S/C13H14O4/c1-17-13(7-6-11(15)12(13)16)8-9-2-4-10(14)5-3-9/h2-6,14-15H,7-8H2,1H3
Standard InChI Key: UJDWQMHSONZRPQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 234.25 | Molecular Weight (Monoisotopic): 234.0892 | AlogP: 1.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.67 | CX Basic pKa: ┄ | CX LogP: 2.08 | CX LogD: 2.06 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: 1.86 |
| 1. Yoo HD, Ketchum SO, France D, Bair K, Gerwick WH.. (2002) Vidalenolone, a novel phenolic metabolite from the tropical red alga Vidalia sp., 65 (1): [PMID:11809064] [10.1021/np010319c] |
Source(1):
