| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645883
Max Phase: Preclinical
Molecular Formula: C16H26O8
Molecular Weight: 346.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CC[C@@H]1O
Standard InChI: InChI=1S/C16H26O8/c1-7-8(18)4-5-16(2,3)10(7)14(22)24-15-13(21)12(20)11(19)9(6-17)23-15/h8-9,11-13,15,17-21H,4-6H2,1-3H3/t8-,9+,11+,12-,13+,15-/m0/s1
Standard InChI Key: PIMQADMWDBNQJB-JPWKPEDVSA-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: 346.38 | Molecular Weight (Monoisotopic): 346.1628 | AlogP: -1.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 136.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.19 | CX Basic pKa: | CX LogP: -0.69 | CX LogD: -0.69 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: 2.35 |
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):