ID: ALA1097207
PubChem CID: 46886834
Max Phase: Preclinical
Molecular Formula: C61H78O15
Molecular Weight: 1051.28
Molecule Type: Small molecule
Associated Items:
Synonyms: Beta-Naphthoylbrevetoxin | beta-naphthoylbrevetoxin|CHEMBL1097207
Canonical SMILES: C=C(COC(=O)c1ccc2ccccc2c1)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\[C@H]4O[C@H]3C[C@H]2O1
Standard InChI: InChI=1S/C61H78O15/c1-32(31-65-56(64)37-16-15-35-12-9-10-13-36(35)23-37)20-38-24-47(62)61(8)51(66-38)26-43-44(73-61)25-42-39(67-43)14-11-18-57(4)52(70-42)30-60(7)50(74-57)28-49-58(5,76-60)19-17-40-54(72-49)33(2)21-41-46(68-40)29-59(6)48(69-41)27-45-55(75-59)34(3)22-53(63)71-45/h9-16,22-23,33,38-52,54-55,62H,1,17-21,24-31H2,2-8H3/b14-11-/t33-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47+,48-,49+,50-,51-,52-,54-,55-,57+,58-,59+,60+,61+/m1/s1
Standard InChI Key: KUEAKEAUSBTUFE-HLBAPNLUSA-N
Molfile:
RDKit 2D
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M END| 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: 1051.28 | Molecular Weight (Monoisotopic): 1050.5341 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Truxal LT, Bourdelais AJ, Jacocks H, Abraham WM, Baden DG.. (2010) Characterization of tamulamides A and B, polyethers isolated from the marine dinoflagellate Karenia brevis., 73 (4): [PMID:20218657] [10.1021/np900541w] |
Source(1):