| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4637925
Max Phase: Preclinical
Molecular Formula: C27H36O11
Molecular Weight: 536.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3C(C)=CC(=O)CC3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
Standard InChI: InChI=1S/C27H36O11/c1-14-8-16(28)11-27(2,3)17(14)12-37-26-25(33)24(32)23(31)20(38-26)13-36-21(29)7-6-15-9-18(34-4)22(30)19(10-15)35-5/h6-10,17,20,23-26,30-33H,11-13H2,1-5H3/b7-6+/t17-,20+,23+,24-,25+,26+/m0/s1
Standard InChI Key: SGHMUAWQXUYUAJ-JALQXBGLSA-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: 536.57 | Molecular Weight (Monoisotopic): 536.2258 | AlogP: 1.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 161.21 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.29 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: 1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: 1.80 |
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):