ID: ALA1765574
Chembl Id: CHEMBL1765574
Cas Number: 36912-00-2
PubChem CID: 181498
Max Phase: Preclinical
Molecular Formula: C19H24O4
Molecular Weight: 316.40
Molecule Type: Small molecule
Associated Items:
Synonyms: Nagilactone F | NAGILACTONE F|36912-00-2|CHEMBL1765574|CHEBI:68293|(1S,6R,9R,12S,16R)-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione|BDBM50341205|NSC 251688|Q27136789|(3aS,5aR,7R,10bS,10cR)-3a,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,5a,7,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione
Canonical SMILES: CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)CCC[C@@]2(C)[C@@H]13
Standard InChI: InChI=1S/C19H24O4/c1-10(2)15-11-8-13-16-18(3,12(11)9-14(20)23-15)6-5-7-19(16,4)17(21)22-13/h8-10,13,15-16H,5-7H2,1-4H3/t13-,15-,16-,18-,19+/m1/s1
Standard InChI Key: DYJDPNXKUMPXEJ-DZLVSBGCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 316.40 | Molecular Weight (Monoisotopic): 316.1675 | AlogP: 3.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.60 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: 3.05 |
| 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] |
| 3. Ren Y,Kinghorn AD. (2020) Development of Potential Antitumor Agents from the Scaffolds of Plant-Derived Terpenoid Lactones., 63 (24.0): [PMID:33289552] [10.1021/acs.jmedchem.0c01449] |
Source(1):
