ID: ALA4636684
Chembl Id: CHEMBL4636684
Cas Number: 20988-30-1
PubChem CID: 101967051
Max Phase: Preclinical
Molecular Formula: C18H12O9
Molecular Weight: 372.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1O/C(=C(/C(=O)O)c2ccc(O)c(O)c2)C(O)=C1c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C18H12O9/c19-9-3-1-7(5-11(9)21)13-15(23)16(27-18(13)26)14(17(24)25)8-2-4-10(20)12(22)6-8/h1-6,19-23H,(H,24,25)/b16-14+
Standard InChI Key: MRRYHTCWZKZVIH-JQIJEIRASA-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 |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 372.29 | Molecular Weight (Monoisotopic): 372.0481 | AlogP: 1.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 164.75 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.12 | CX Basic pKa: ┄ | CX LogP: 1.63 | CX LogD: -3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: 1.33 |
| 1. Sugaya K, Ino M, Matsuo N, Onose JI, Abe N.. (2020) Variegatic acid from the edible mushroom Tylopilus ballouii inhibits TNF-α production and PKCβ1 activity in leukemia cells., 30 (4): [PMID:31879206] [10.1016/j.bmcl.2019.126886] |
Source(1):
