ID: ALA2272737
Max Phase: Preclinical
Molecular Formula: C27H32O8
Molecular Weight: 484.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@H](O)[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O
Standard InChI: InChI=1S/C27H32O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,15-16,19-20,23,29H,6,8,10-11H2,1-5H3/t15-,16-,19+,20-,23-,26+,27+/m0/s1
Standard InChI Key: XEHMUYDSKXRHFC-POLOUJCESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 484.55 | Molecular Weight (Monoisotopic): 484.2097 | AlogP: 3.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.41 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: 2.81 |
| 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] |
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