Dimethylaminomicheliolide fumarateProduct ingredient for Dimethylaminomicheliolide
- Name
- Dimethylaminomicheliolide fumarate
- Drug Entry
- Dimethylaminomicheliolide
- Accession Number
- DBSALT003385
- Structure
Structure for Dimethylaminomicheliolide fumarate (DBSALT003385)
- Synonyms
- (3R,3AS,9R,9AS,9BS)-3-((DIMETHYLAMINO)METHYL)-9-HYDROXY-6,9-DIMETHYL-3,3A,4,5,7,8,9,9A-OCTAHYDROAZULENO(4,5-B)FURAN-2(9BH)-ONE FUMARATE / (3R,3aS,9R,9aS,9bS)-3-((dimethylamino)methyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one fumarate / ACT-001 fumarate
- UNII
- KM6239D2QV
- CAS Number
- 1582289-91-5
- Weight
- Average: 409.479
Monoisotopic: 409.210052342 - Chemical Formula
- C21H31NO7
- InChI Key
- PDWGVXJIDIRQME-DCNFBYMVSA-N
- InChI
- InChI=1S/C17H27NO3.C4H4O4/c1-10-5-6-12-13(9-18(3)4)16(19)21-15(12)14-11(10)7-8-17(14,2)20;5-3(6)1-2-4(7)8/h12-15,20H,5-9H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,13-,14-,15-,17+;/m0./s1
- IUPAC Name
- (2E)-but-2-enedioic acid; (3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-2H,3H,3aH,4H,5H,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2-one
- SMILES
- OC(=O)\C=C\C(O)=O.[H][C@@]12CCC(C)=C3CC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2CN(C)C
- External Links
- ChemSpider
- 81368170
- ChEMBL
- CHEMBL4207458
- Predicted Properties
Property Value Source logP 1.26 Chemaxon pKa (Strongest Acidic) 14.63 Chemaxon pKa (Strongest Basic) 9.26 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.77 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 82.36 m3·mol-1 Chemaxon Polarizability 33.53 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon