| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219418
Max Phase: Preclinical
Molecular Formula: C14H16O4
Molecular Weight: 248.28
Associated Items:
Representations
Canonical SMILES: CC(C)=CC[C@@H]1C(=O)c2c(O)ccc(O)c2[C@@H]1O
Standard InChI: InChI=1S/C14H16O4/c1-7(2)3-4-8-13(17)11-9(15)5-6-10(16)12(11)14(8)18/h3,5-6,8,13,15-17H,4H2,1-2H3/t8-,13+/m0/s1
Standard InChI Key: KIMNDSXNKJJWEI-ISVAXAHUSA-N
Associated Targets(Human)
RPMI-8226 44974 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 248.28 | Molecular Weight (Monoisotopic): 248.1049 | AlogP: 2.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.55 | Np Likeness Score: 2.16 |
References
| 1. Saraux N, Cretton S, Kilicaslan OS, Occioni C, Ferro A, Quirós-Guerrero L, Karimou S, Christen P, Cuendet M.. (2022) Isolation and Structure Elucidation of Compounds from Sesamum alatum and Their Antiproliferative Activity against Multiple Myeloma Cells., 85 (12.0): [PMID:36512676] [10.1021/acs.jnatprod.2c00406] |
Source
Source(1):