ID: ALA1765575
Chembl Id: CHEMBL1765575
PubChem CID: 54581281
Max Phase: Preclinical
Molecular Formula: C19H22O7
Molecular Weight: 362.38
Molecule Type: Small molecule
Associated Items:
Synonyms: Inumakilactone | Inumakilactone|CHEMBL1765575|CHEBI:68295|BDBM50341206|Q27136792|(1aR,1bS,3aR,3bR,4R,4aR,5aS,5bS,9R,9aR)-4-hydroxy-3a,5b-dimethyl-9-(propan-2-yl)-1a,1b,3a,3b,4,4a,5a,5b-octahydro-3H,7H-oxireno[5,6][2]benzofuro[7,1-fg]oxireno[i]isochromene-3,7-dione
Canonical SMILES: CC(C)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@H]4O[C@H]43)[C@H]3O[C@]213
Standard InChI: InChI=1S/C19H22O7/c1-6(2)13-19-7(5-8(20)23-13)17(3)11-9(15(19)26-19)25-16(22)18(11,4)12(21)10-14(17)24-10/h5-6,9-15,21H,1-4H3/t9-,10+,11+,12-,13+,14+,15+,17+,18+,19+/m0/s1
Standard InChI Key: JGSUCIMBMLTPHC-OGSKSCCRSA-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: 362.38 | Molecular Weight (Monoisotopic): 362.1366 | AlogP: 0.34 | #Rotatable Bonds: 1 |
| Polar Surface Area: 97.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.41 | CX Basic pKa: ┄ | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: 3.53 |
| 1. Devkota KP, Ratnayake R, Colburn NH, Wilson JA, Henrich CJ, McMahon JB, Beutler JA.. (2011) Inhibitors of the oncogenic transcription factor AP-1 from Podocarpus latifolius., 74 (3): [PMID:21306129] [10.1021/np100736y] |
| 2. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733] |
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