| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642655
Max Phase: Preclinical
Molecular Formula: C31H50O5
Molecular Weight: 502.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(CO)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](CO)CC/C=C(/C)CO)CC[C@@]24C)C[C@]13CCC(=O)OC
Standard InChI: InChI=1S/C31H50O5/c1-21(17-32)7-6-8-23(19-34)25-11-13-29(4)26-10-9-24(22(2)18-33)30(14-12-27(35)36-5)20-31(26,30)16-15-28(25,29)3/h7,23-26,32-34H,2,6,8-20H2,1,3-5H3/b21-7-/t23-,24-,25+,26-,28+,29-,30+,31-/m0/s1
Standard InChI Key: GALQSFPWKVDISZ-HFYCWWMMSA-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: 502.74 | Molecular Weight (Monoisotopic): 502.3658 | AlogP: 5.43 | #Rotatable Bonds: 11 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: 3.27 |
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):