| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA483216
Max Phase: Preclinical
Molecular Formula: C18H22O3
Molecular Weight: 286.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c(c(CC=C(C)C)c1)OC(C)(C)C=C2
Standard InChI: InChI=1S/C18H22O3/c1-12(2)6-7-13-10-15(17(19)20-5)11-14-8-9-18(3,4)21-16(13)14/h6,8-11H,7H2,1-5H3
Standard InChI Key: RRVJCPRGSRFXLA-UHFFFAOYSA-N
Associated Targets(non-human)
Cladosporium cladosporioides 101 Activities
Cladosporium sphaerospermum 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 286.37 | Molecular Weight (Monoisotopic): 286.1569 | AlogP: 4.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: 2.29 |
References
| 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
Source(1):