ID: ALA499039
Chembl Id: CHEMBL499039
PubChem CID: 44583787
Max Phase: Preclinical
Molecular Formula: C28H36O7
Molecular Weight: 484.59
Molecule Type: Small molecule
Associated Items:
Synonyms: Jaborosalactone 30 | Jaborosalactone 30|CHEMBL499039
Canonical SMILES: CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@H]3[C@@H](C[C@@H](O)C4=CC=CC(=O)[C@@]43C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C
Standard InChI: InChI=1S/C28H36O7/c1-14-12-27(34-23(31)15(14)2)16(3)26(32)10-9-18-17-11-21(29)19-7-6-8-22(30)24(19,4)20(17)13-28(33,35-27)25(18,26)5/h6-8,16-18,20-21,29,32-33H,9-13H2,1-5H3/t16-,17-,18-,20-,21+,24-,25-,26+,27+,28-/m0/s1
Standard InChI Key: QWEIHMIYLYYENY-CXDIKLOLSA-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: 484.59 | Molecular Weight (Monoisotopic): 484.2461 | AlogP: 2.94 | #Rotatable Bonds: 0 |
| Polar Surface Area: 113.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.50 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: 3.36 |
| 1. Nicotra VE, Ramacciotti NS, Gil RR, Oberti JC, Feresin GE, Guerrero CA, Baggio RF, Garland MT, Burton G.. (2006) Phytotoxic withanolides from Jaborosa rotacea., 69 (5): [PMID:16724841] [10.1021/np0600090] |
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