ID: ALA447071
Max Phase: Preclinical
Molecular Formula: C13H14O4
Molecular Weight: 234.25
Molecule Type: Small molecule
Associated Items:
Synonyms (1): methyl taboganate
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(=O)c1ccc(O)c(C(=O)C=C(C)C)c1
Standard InChI: InChI=1S/C13H14O4/c1-8(2)6-12(15)10-7-9(13(16)17-3)4-5-11(10)14/h4-7,14H,1-3H3
Standard InChI Key: MYNYNZOFYYKQDQ-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 |
|---|
| 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: 2.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.23 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 2.12 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.49 | Np Likeness Score: 0.70 |
| 1. Lago JH, Ramos CS, Casanova DC, Morandim Ade A, Bergamo DC, Cavalheiro AJ, Bolzani Vda S, Furlan M, Guimarães EF, Young MC, Kato MJ.. (2004) Benzoic acid derivatives from Piper species and their fungitoxic activity against Cladosporium cladosporioides and C. sphaerospermum., 67 (11): [PMID:15568762] [10.1021/np030530j] |
Source(1):
