| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MOLUCCENSIN R
ID: ALA2272735
Max Phase: Preclinical
Molecular Formula: C31H40O10
Molecular Weight: 572.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O
Standard InChI: InChI=1S/C31H40O10/c1-15(2)24(34)41-27-28(3,4)22(21(33)25(35)38-7)30(6)18-8-10-29(5)19(17(18)13-31(27,37)26(30)36)12-20(32)40-23(29)16-9-11-39-14-16/h9,11,14-15,18,21-23,27,33,37H,8,10,12-13H2,1-7H3/t18-,21+,22-,23-,27-,29+,30+,31-/m0/s1
Standard InChI Key: PNKTURYHNRSHPZ-FXQVLEQSSA-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: 572.65 | Molecular Weight (Monoisotopic): 572.2621 | AlogP: 3.45 | #Rotatable Bonds: 5 |
| 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: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.31 | Np Likeness Score: 2.78 |
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):