| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642786
Max Phase: Preclinical
Molecular Formula: C10H14O4
Molecular Weight: 198.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C=C(C(=O)O)[C@]1(C)O
Standard InChI: InChI=1S/C10H14O4/c1-9(2)5-6(11)4-7(8(12)13)10(9,3)14/h4,14H,5H2,1-3H3,(H,12,13)/t10-/m0/s1
Standard InChI Key: KFTXLWZNWCBPSO-JTQLQIEISA-N
Associated Targets(non-human)
NRK-52E 51 Activities
Molecule Features
| 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 |
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: 198.22 | Molecular Weight (Monoisotopic): 198.0892 | AlogP: 0.75 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: 0.71 | CX LogD: -2.68 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.65 | Np Likeness Score: 1.81 |
References
| 1. Cao YG, Zhang YL, Zeng MN, Qi M, Ren YJ, Liu YL, Zhao X, Zheng XK, Feng WS.. (2020) Renoprotective Mono- and Triterpenoids from the Fruit of Gardenia jasminoides., 83 (4): [PMID:32141747] [10.1021/acs.jnatprod.9b01119] |
Source
Source(1):