| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SICCAYNE
ID: ALA455767
Max Phase: Preclinical
Molecular Formula: C11H10O2
Molecular Weight: 174.20
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Siccayne
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)C#Cc1cc(O)ccc1O
Standard InChI: InChI=1S/C11H10O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h5-7,12-13H,1H2,2H3
Standard InChI Key: ZUEGEPDZNAILQJ-UHFFFAOYSA-N
Associated Targets(non-human)
Vitis vinifera 99 Activities
Molecule Features
| 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 |
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: 174.20 | Molecular Weight (Monoisotopic): 174.0681 | AlogP: 2.03 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.28 | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 2.73 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.47 | Np Likeness Score: 1.79 |
References
| 1. Smith LR, Mahoney N, Molyneux RJ.. (2003) Synthesis and structure-phytotoxicity relationships of acetylenic phenols and chromene metabolites, and their analogues, from the grapevine pathogen Eutypa lata., 66 (2): [PMID:12608846] [10.1021/np020415t] |
Source
Source(1):