| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219962
Max Phase: Preclinical
Molecular Formula: C15H16O5
Molecular Weight: 276.29
Associated Items:
Representations
Canonical SMILES: CC(C)=CC[C@@]12O[C@@H]1C(O)c1c(O)ccc(O)c1C2=O
Standard InChI: InChI=1S/C15H16O5/c1-7(2)5-6-15-13(19)11-9(17)4-3-8(16)10(11)12(18)14(15)20-15/h3-5,12,14,16-18H,6H2,1-2H3/t12?,14-,15+/m1/s1
Standard InChI Key: JKTLFSKVSSOXNI-UCWKZMIHSA-N
Associated Targets(Human)
RPMI-8226 44974 Activities
Molecule Features
| Natural Product: Yes | 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: 276.29 | Molecular Weight (Monoisotopic): 276.0998 | AlogP: 1.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.85 | CX Basic pKa: | CX LogP: 2.35 | CX LogD: 2.33 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.44 | Np Likeness Score: 2.77 |
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):