| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218891
Max Phase: Preclinical
Molecular Formula: C15H14O6
Molecular Weight: 290.27
Associated Items:
Representations
Canonical SMILES: CC(C)(O)/C=C\C(O)=C1C(=O)c2c(O)ccc(O)c2C1=O
Standard InChI: InChI=1S/C15H14O6/c1-15(2,21)6-5-9(18)12-13(19)10-7(16)3-4-8(17)11(10)14(12)20/h3-6,16-18,21H,1-2H3/b6-5-
Standard InChI Key: CZRCQSKQPIELGO-WAYWQWQTSA-N
Associated Targets(Human)
RPMI-8226 44974 Activities
MM1.S 1111 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 290.27 | Molecular Weight (Monoisotopic): 290.0790 | AlogP: 1.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 115.06 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.29 | CX Basic pKa: | CX LogP: 2.01 | CX LogD: -1.44 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.28 | Np Likeness Score: 1.36 |
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):