ID: ALA1813182
Chembl Id: CHEMBL1813182
PubChem CID: 24752810
Max Phase: Preclinical
Molecular Formula: C15H20O4
Molecular Weight: 264.32
Molecule Type: Small molecule
Associated Items:
Synonyms: Xylarenone A | xylarenone A, (rel)-|Xylarenone A|CHEBI:69731|CHEMBL1813182|Q27138076|(1aR,4R,7S,7aR,7bR)-4-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
Canonical SMILES: C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C
Standard InChI: InChI=1S/C15H20O4/c1-8-4-5-11(17)10-6-12(18)15(9(2)7-16)13(19-15)14(8,10)3/h6,8,11,13,16-17H,2,4-5,7H2,1,3H3/t8-,11+,13+,14+,15-/m0/s1
Standard InChI Key: PSGJCHLXOJTCGB-SXHPEXCUSA-N
| 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: 264.32 | Molecular Weight (Monoisotopic): 264.1362 | AlogP: 0.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.94 | CX LogD: 0.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: 3.72 |
| 1. de Oliveira CM, Silva GH, Regasini LO, Flausino O, López SN, Abissi BM, Berlinck RG, Sette LD, Bonugli-Santos RC, Rodrigues A, Bolzani Vda S, Araujo AR.. (2011) Xylarenones C-E from an endophytic fungus isolated from Alibertia macrophylla., 74 (6): [PMID:21510613] [10.1021/np1005983] |
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