| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MOLUCCENSIN S
ID: ALA2272736
Max Phase: Preclinical
Molecular Formula: C32H42O10
Molecular Weight: 586.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)CC1=C3CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C32H42O10/c1-8-16(2)25(35)42-28-29(3,4)23(22(34)26(36)39-7)31(6)19-9-11-30(5)20(18(19)14-32(28,38)27(31)37)13-21(33)41-24(30)17-10-12-40-15-17/h10,12,15-16,19,22-24,28,34,38H,8-9,11,13-14H2,1-7H3/t16?,19-,22+,23-,24-,28-,30+,31+,32-/m0/s1
Standard InChI Key: XOUVWJCMMFDGES-KMEHVBPESA-N
Associated Targets(non-human)
Brontispa longissima 195 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: 586.68 | Molecular Weight (Monoisotopic): 586.2778 | AlogP: 3.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 149.57 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.86 | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.29 | Np Likeness Score: 2.76 |
References
| 1. Li J, Li MY, Feng G, Zhang J, Karonen M, Sinkkonen J, Satyanandamurty T, Wu J.. (2012) Moluccensins R-Y, limonoids from the seeds of a mangrove, Xylocarpus moluccensis., 75 (7): [PMID:22724531] [10.1021/np300053f] |
Source
Source(1):