| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269457
Max Phase: Preclinical
Molecular Formula: C40H60O6
Molecular Weight: 636.91
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5[C@@H]([C@@]6(C)CCCC(C)(C)O6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)ccc1O
Standard InChI: InChI=1S/C40H60O6/c1-35(2)18-10-19-40(8,46-35)26-15-21-39(7)34(26)28(42)24-31-37(5)20-17-32(36(3,4)30(37)16-22-38(31,39)6)45-33(43)14-12-25-11-13-27(41)29(23-25)44-9/h11-14,23,26,28,30-32,34,41-42H,10,15-22,24H2,1-9H3/b14-12+/t26-,28+,30-,31+,32-,34-,37-,38+,39+,40+/m0/s1
Standard InChI Key: NGYQONHBOHJLTG-BIZWIUFYSA-N
Associated Targets(non-human)
PC-12 7051 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 636.91 | Molecular Weight (Monoisotopic): 636.4390 | AlogP: 8.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.87 | CX Basic pKa: | CX LogP: 8.20 | CX LogD: 8.20 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.25 | Np Likeness Score: 2.47 |
References
| 1. Pang L, Li J, Liu Z, Quan YS, Sui HH, Jia Y, Chen F, Lee JJ, Liu P, Quan ZS, Shen QK, Guo HY.. (2022) In vitro and in vivo biological evaluation of newly synthesized multi-target 20(R)-panaxadiol derivatives for treating Alzheimer's disease., 244 [PMID:36306540] [10.1016/j.ejmech.2022.114825] |
Source
Source(1):