Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4162352
Max Phase: Preclinical
Molecular Formula: C17H14O6
Molecular Weight: 314.29
Molecule Type: Small molecule
Associated Items:
ID: ALA4162352
Max Phase: Preclinical
Molecular Formula: C17H14O6
Molecular Weight: 314.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1=C(OC)C(=O)C2=C(O[C@@H](c3ccccc3)CC2=O)C1=O
Standard InChI: InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-7,11H,8H2,1-2H3/t11-/m1/s1
Standard InChI Key: ITIBHRAMFJVWLX-LLVKDONJSA-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 |
---|
Natural Product: No | 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: 314.29 | Molecular Weight (Monoisotopic): 314.0790 | AlogP: 1.63 | #Rotatable Bonds: 3 |
Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.45 | CX LogD: 1.45 |
Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: 1.26 |
1. Gény C, Abou Samra A, Retailleau P, Iorga BI, Nedev H, Awang K, Roussi F, Litaudon M, Dumontet V.. (2017) (+)- and (-)-Ecarlottones, Uncommon Chalconoids from Fissistigma latifolium with Pro-Apoptotic Activity., 80 (12): [PMID:29160716] [10.1021/acs.jnatprod.7b00494] |
Source(1):