| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MELIANTROL
ID: ALA474465
Max Phase: Preclinical
Molecular Formula: C28H46O5
Molecular Weight: 462.67
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Meliantrol
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)[C@H](O)O1
Standard InChI: InChI=1S/C28H46O5/c1-25(2,32)23(30)22-15-18(24(31)33-22)19-9-12-28(5)21-7-6-16-14-17(29)8-11-26(16,3)20(21)10-13-27(19,28)4/h7,16-20,22-24,29-32H,6,8-15H2,1-5H3/t16-,17+,18-,19-,20+,22+,23-,24+,26-,27-,28+/m0/s1
Standard InChI Key: AJIQHHJDRBFWPL-AVIQXNLPSA-N
Associated Targets(non-human)
Schistocerca gregaria 25 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: 462.67 | Molecular Weight (Monoisotopic): 462.3345 | AlogP: 4.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: 3.36 |
References
| 1. Pari K, Rao PJ, Devakumar C, Rastogi JN.. (1998) A Novel Insect Antifeedant Nonprotein Amino Acid from Calotropis gigantea, 61 (1): [PMID:9548837] [10.1021/np970255z] |
Source
Source(1):