| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA554969
Max Phase: Preclinical
Molecular Formula: C32H48O9
Molecular Weight: 576.73
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2'-Acetylneriifolin
Synonyms from Alternative Forms(1):
Canonical SMILES: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1OC(C)=O
Standard InChI: InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1
Standard InChI Key: UYQMTWMXBKEHJQ-IVHDSYOHSA-N
Associated Targets(non-human)
Ostrinia nubilalis 164 Activities
Molecule Features
| Natural Product: Yes | 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: 576.73 | Molecular Weight (Monoisotopic): 576.3298 | AlogP: 3.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.18 | CX Basic pKa: 0.24 | CX LogP: 3.43 | CX LogD: 3.01 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.37 | Np Likeness Score: 3.04 |
References
| 1. Powell RG.. (2009) Plant seeds as sources of potential industrial chemicals, pharmaceuticals, and pest control agents., 72 (3): [PMID:19209890] [10.1021/np8006217] |
Source
Source(1):