| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ACREMINE A
ID: ALA256509
Max Phase: Preclinical
Molecular Formula: C12H18O4
Molecular Weight: 226.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)/C=C/C1=CC(=O)[C@](C)(O)C[C@@H]1O
Standard InChI: InChI=1S/C12H18O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9,13,15-16H,7H2,1-3H3/b5-4+/t9-,12+/m0/s1
Standard InChI Key: MQTHRHQDRZPYGH-HEDQKTOPSA-N
Associated Targets(Human)
NCI-H460 60772 Activities
Associated Targets(non-human)
Plasmopara viticola 181 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 226.27 | Molecular Weight (Monoisotopic): 226.1205 | AlogP: 0.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: -0.07 | CX LogD: -0.07 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: 2.98 |
References
| 1. Arnone A, Nasini G, Panzeri W, de Pava OV, Malpezzi L.. (2008) Acremine G, dimeric metabolite from cultures of Acremonium byssoides A20., 71 (1): [PMID:18154270] [10.1021/np070413e] |
Source
Source(1):