| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647096
Max Phase: Preclinical
Molecular Formula: C30H48O5
Molecular Weight: 488.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@@H]5CC[C@H]([C@](C)(O)CO)OC5)CC[C@@]24C)C[C@]13CCC(=O)O
Standard InChI: InChI=1S/C30H48O5/c1-19(2)21-7-8-23-27(4)12-10-22(20-6-9-24(35-16-20)28(5,34)18-31)26(27,3)14-15-30(23)17-29(21,30)13-11-25(32)33/h20-24,31,34H,1,6-18H2,2-5H3,(H,32,33)/t20-,21+,22-,23+,24-,26-,27+,28-,29-,30+/m1/s1
Standard InChI Key: ZJAZAQFOIDPQLJ-OQJNHJQRSA-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: 488.71 | Molecular Weight (Monoisotopic): 488.3502 | AlogP: 5.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.99 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.87 | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 1.85 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: 3.11 |
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):