| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA489132
Max Phase: Preclinical
Molecular Formula: C13H14O3
Molecular Weight: 218.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2c(c1)C=CC(C)(C)O2
Standard InChI: InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3
Standard InChI Key: BVQOOKUOYKXECX-UHFFFAOYSA-N
Associated Targets(non-human)
Cladosporium cladosporioides 101 Activities
Cladosporium sphaerospermum 47 Activities
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Botrytis cinerea 4183 Activities
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Colletotrichum fragariae 147 Activities
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Coptotermes formosanus 677 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 218.25 | Molecular Weight (Monoisotopic): 218.0943 | AlogP: 2.66 | #Rotatable Bonds: 1 |
| 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: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.68 | Np Likeness Score: 1.50 |
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] |
| 2. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO.. (2010) New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana., 58 (17): [PMID:20695429] [10.1021/jf101626g] |
| 3. Meepagala KM, Osbrink W, Burandt C, Lax A, Duke SO.. (2011) Natural-product-based chromenes as a novel class of potential termiticides., 67 (11): [PMID:21560225] [10.1002/ps.2196] |
Source
Source(1):