| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638088
Max Phase: Preclinical
Molecular Formula: C31H52O5
Molecular Weight: 504.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)CC[C@]12C[C@]13CC[C@]1(C)[C@@H]([C@H](CO)CC/C=C(/C)CO)CC[C@@]1(C)[C@@H]3CC[C@H]2C(C)(C)O
Standard InChI: InChI=1S/C31H52O5/c1-21(18-32)8-7-9-22(19-33)23-12-14-29(5)25-11-10-24(27(2,3)35)30(15-13-26(34)36-6)20-31(25,30)17-16-28(23,29)4/h8,22-25,32-33,35H,7,9-20H2,1-6H3/b21-8-/t22-,23+,24-,25-,28+,29-,30+,31-/m0/s1
Standard InChI Key: FJGGEFKNPMEFGH-IZQGHWSXSA-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: 504.75 | Molecular Weight (Monoisotopic): 504.3815 | AlogP: 5.66 | #Rotatable Bonds: 10 |
| 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: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: 3.28 |
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):