| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2071323
Max Phase: Preclinical
Molecular Formula: C15H18O4
Molecular Weight: 262.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (-)-Hyphodontal
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1(C)CC2=C(C=O)[C@@]34C[C@]3(C[C@@H]2C1)C(=O)OC4O
Standard InChI: InChI=1S/C15H18O4/c1-13(2)3-8-4-14-7-15(14,12(18)19-11(14)17)10(6-16)9(8)5-13/h6,8,12,18H,3-5,7H2,1-2H3/t8-,12?,14+,15+/m0/s1
Standard InChI Key: ALQBGFIXBVZYPH-XOWWDDHKSA-N
Associated Targets(non-human)
Fusarium graminearum 1554 Activities
Pyricularia grisea 1253 Activities
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Phytophthora infestans 820 Activities
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Botrytis cinerea 4183 Activities
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Molecule Features
| Natural Product: No | 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: 262.31 | Molecular Weight (Monoisotopic): 262.1205 | AlogP: 1.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: | CX LogP: 1.16 | CX LogD: 1.16 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: 3.07 |
References
| 1. Schüffler A, Wollinsky B, Anke T, Liermann JC, Opatz T.. (2012) Isolactarane and sterpurane sesquiterpenoids from the basidiomycete Phlebia uda., 75 (7): [PMID:22746380] [10.1021/np3000552] |
Source
Source(1):