| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA376386
Max Phase: Preclinical
Molecular Formula: C27H42O6
Molecular Weight: 462.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)[C@@H](O)[C@]4(C)C3CC[C@]12C
Standard InChI: InChI=1S/C27H42O6/c1-15(7-6-10-24(2,3)32)16-9-12-27(33)18-13-20(28)19-14-21(29)22(30)23(31)26(19,5)17(18)8-11-25(16,27)4/h7,13,16-17,19,21-23,29-33H,6,8-12,14H2,1-5H3/b15-7+/t16-,17?,19+,21-,22-,23-,25-,26-,27-/m1/s1
Standard InChI Key: RQKPNNORGBQNHF-NZZQETOSSA-N
Associated Targets(non-human)
Acyrthosiphon pisum 40 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 462.63 | Molecular Weight (Monoisotopic): 462.2981 | AlogP: 2.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: 3.32 |
References
| 1. Liktor-Busa E, Simon A, Tóth G, Fekete G, Kele Z, Báthori M.. (2007) Ecdysteroids from Serratula wolffii roots., 70 (5): [PMID:17417908] [10.1021/np070037y] |
Source
Source(1):