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STILBOSTEMIN D
ID: ALA462852
Max Phase: Preclinical
Molecular Formula: C16H18O3
Molecular Weight: 258.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CCc1cc(O)c(C)c(O)c1
Standard InChI: InChI=1S/C16H18O3/c1-11-14(17)9-12(10-15(11)18)7-8-13-5-3-4-6-16(13)19-2/h3-6,9-10,17-18H,7-8H2,1-2H3
Standard InChI Key: LLRJCKLNDNKRTF-UHFFFAOYSA-N
Associated Targets(non-human)
Alternaria citri 70 Activities
Fusarium avenaceum 92 Activities
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Pyricularia grisea 1253 Activities
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Botrytis cinerea 4183 Activities
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Cladosporium herbarum 157 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: 258.32 | Molecular Weight (Monoisotopic): 258.1256 | AlogP: 3.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: 0.46 |
References
| 1. Pacher T, Seger C, Engelmeier D, Vajrodaya S, Hofer O, Greger H.. (2002) Antifungal stilbenoids from Stemona collinsae., 65 (6): [PMID:12088422] [10.1021/np0105073] |
| 2. Adams M, Pacher T, Greger H, Bauer R.. (2005) Inhibition of leukotriene biosynthesis by stilbenoids from Stemona species., 68 (1): [PMID:15679323] [10.1021/np0497043] |
Source
Source(1):