| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4637927
Max Phase: Preclinical
Molecular Formula: C30H48O4
Molecular Weight: 472.71
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](CO)CC/C=C(/C)CO)CC[C@@]24C)C[C@]13CCC(=O)O
Standard InChI: InChI=1S/C30H48O4/c1-20(2)23-9-10-25-28(5)13-11-24(22(18-32)8-6-7-21(3)17-31)27(28,4)15-16-30(25)19-29(23,30)14-12-26(33)34/h7,22-25,31-32H,1,6,8-19H2,2-5H3,(H,33,34)/b21-7-/t22-,23-,24+,25-,27+,28-,29+,30-/m0/s1
Standard InChI Key: WRHHREGCSWSEHQ-KDVVVRPPSA-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: 472.71 | Molecular Weight (Monoisotopic): 472.3553 | AlogP: 6.37 | #Rotatable Bonds: 10 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.87 | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 2.59 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: 3.43 |
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):