ID: ALA486446
Chembl Id: CHEMBL486446
PubChem CID: 11239456
Max Phase: Preclinical
Molecular Formula: C41H66O9
Molecular Weight: 702.97
Molecule Type: Small molecule
Associated Items:
Synonyms: Brevenal Acetal | brevenal acetal|CHEMBL486446
Canonical SMILES: C=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@]5(C)O[C@@H](CC/C=C(C)/C(C)=C/C(OC)OC)[C@@H](C)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O
Standard InChI: InChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3/b12-11-,26-15+,27-23+/t28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41+/m0/s1
Standard InChI Key: HRNWVGKQBDQUKC-FCSBDKPNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 702.97 | Molecular Weight (Monoisotopic): 702.4707 | AlogP: 6.90 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.73 | CX Basic pKa: ┄ | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: ┄ | Heavy Atoms: 50 | QED Weighted: 0.18 | Np Likeness Score: 2.74 |
| 1. Bourdelais AJ, Jacocks HM, Wright JL, Bigwarfe PM, Baden DG.. (2005) A new polyether ladder compound produced by the dinoflagellate Karenia brevis., 68 (1): [PMID:15679307] [10.1021/np049797o] |
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