| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645419
Max Phase: Preclinical
Molecular Formula: C30H44O4
Molecular Weight: 468.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(CO)(CO)[C@@H]4CC[C@]32C)c2c1ccc(C)c2C
Standard InChI: InChI=1S/C30H44O4/c1-18-7-8-20-22(34-6)15-29(5)21(26(20)19(18)2)9-10-23-27(3)13-12-25(33)30(16-31,17-32)24(27)11-14-28(23,29)4/h7-9,22-25,31-33H,10-17H2,1-6H3/t22-,23+,24+,25-,27+,28+,29+/m0/s1
Standard InChI Key: QVBUFESGNSQKSA-UFCWVHBRSA-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: 468.68 | Molecular Weight (Monoisotopic): 468.3240 | AlogP: 5.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: 2.44 |
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):