| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648619
Max Phase: Preclinical
Molecular Formula: C16H28O8
Molecular Weight: 348.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(CO)C(C)(C)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H28O8/c1-7-8(5-17)16(2,3)4-9(19)14(7)24-15-13(22)12(21)11(20)10(6-18)23-15/h9-15,17-22H,4-6H2,1-3H3/t9-,10+,11+,12-,13+,14+,15-/m0/s1
Standard InChI Key: XNJHRGRTFLOPBF-XSGSKYOYSA-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: 348.39 | Molecular Weight (Monoisotopic): 348.1784 | AlogP: -1.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 139.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: -1.98 | CX LogD: -1.98 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.33 | Np Likeness Score: 2.57 |
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):