ID: ALA1689268
Chembl Id: CHEMBL1689268
PubChem CID: 44259718
Max Phase: Preclinical
Molecular Formula: C17H14O8
Molecular Weight: 346.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1O
Standard InChI: InChI=1S/C17H14O8/c1-23-16-10(20)3-7(4-11(16)21)15-17(24-2)14(22)13-9(19)5-8(18)6-12(13)25-15/h3-6,18-21H,1-2H3
Standard InChI Key: MVJHAGLBHWPKLS-UHFFFAOYSA-N
| 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: 346.29 | Molecular Weight (Monoisotopic): 346.0689 | AlogP: 2.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 129.59 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.38 | CX Basic pKa: ┄ | CX LogP: 2.11 | CX LogD: 0.99 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: 1.57 |
| 1. Toume K, Nakazawa T, Ohtsuki T, Arai MA, Koyano T, Kowithayakorn T, Ishibashi M.. (2011) Cycloartane triterpenes isolated from Combretum quadrangulare in a screening program for death-receptor expression enhancing activity., 74 (2): [PMID:21265555] [10.1021/np100784t] |
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