| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643514
Max Phase: Preclinical
Molecular Formula: C16H24O9
Molecular Weight: 360.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C1C(=O)OC2
Standard InChI: InChI=1S/C16H24O9/c1-16(2)3-7(18)13(6-5-23-14(22)9(6)16)25-15-12(21)11(20)10(19)8(4-17)24-15/h7-8,10-13,15,17-21H,3-5H2,1-2H3/t7-,8+,10+,11-,12+,13+,15-/m0/s1
Standard InChI Key: OXQNTQORIDPPHM-TXDAASPPSA-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: 360.36 | Molecular Weight (Monoisotopic): 360.1420 | AlogP: -2.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 145.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.85 | CX Basic pKa: | CX LogP: -1.89 | CX LogD: -1.89 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.35 | Np Likeness Score: 2.46 |
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):