| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646048
Max Phase: Preclinical
Molecular Formula: C29H42O4
Molecular Weight: 454.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(CO)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
Standard InChI: InChI=1S/C29H42O4/c1-17-6-7-19-21(32)14-28(5)20(25(19)18(17)2)8-9-22-26(3)12-11-24(33)29(15-30,16-31)23(26)10-13-27(22,28)4/h6-8,21-24,30-33H,9-16H2,1-5H3/t21-,22+,23+,24-,26+,27+,28+/m0/s1
Standard InChI Key: BGTBFHYJVCGMOD-IQRXKASCSA-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: 454.65 | Molecular Weight (Monoisotopic): 454.3083 | AlogP: 4.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: 2.52 |
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):