Basic information
- CAS
69460-80-6- Standard SMILES
Cn1cnc(C[C@H]2COC(=O)[C@@H]2[C@H](O)c2ccccc2)c1- InChIKey
OLLOSKHCXIYWIO-AEGPPILISA-N- Molecular formula
- C16H18N2O3
- Average molar mass
- 286.33 g/mol
- Monoisotopic mass
- 286.13174244
Overview
2(3H)-Furanone, dihydro-3-((S)-hydroxyphenylmethyl)-4-((1-methyl-1H-imidazol-4-yl)methyl)-, (3S,4R)- has been reported in Pilocarpus microphyllus with data available.
Names & identifiers
- Preferred name
- Epiisopiloturine
- IUPAC
- (3S,4R)-3-[(S)-hydroxy(phenyl)methyl]-4-[(1-methylimidazol-4-yl)methyl]oxolan-2-one
- English name
- 2(3H)-Furanone, dihydro-3-((S)-hydroxyphenylmethyl)-4-((1-methyl-1H-im idazol-4-yl)methyl)-, (3S,4R)-
- Molecular formula
- C16H18N2O3
- Molecular weight
- 286.33
Names & synonyms
EPIISOPILOTURINE(3S,4R)-3-[(S)-hydroxy(phenyl)methyl]-4-[(1-methylimidazol-4-yl)methyl]oxolan-2-one(3S,4R)-3-((S)-hydroxy(phenyl)methyl)-4-((1-methylimidazol-4-yl)methyl)oxolan-2-oneRefChem:92103369460-80-62(3H)-Furanone, dihydro-3-((S)-hydroxyphenylmethyl)-4-((1-methyl-1H-imidazol-4-yl)methyl)-, (3S,4R)-CHEMBL2386328DTXSID702196272(3H)-Furanone, dihydro-3-((S)-hydroxyphenylmethyl)-4-((1-methyl-1H-im idazol-4-yl)methyl)-, (3S,4R)-(3S,4R)-3-[(S)-hydroxy(phenyl)methyl]-4-[(1-methyl-1H-imidazol-4-yl)methyl]oxolan-2-one(3S,4R)-3-((S)-Hydroxy(phenyl)methyl)-4-((1-methyl-1H-imidazol-4-yl)methyl)dihydrofuran-2(3H)-one
Database identifiers
- CAS
69460-80-6- PubChem CID
- 155306
- DTXSID
DTXSID70219627- ChEMBL
CHEMBL2386328- Nikkaji
- J3.239.582A
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Boiling point
- 568.3 · 568.3±25.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 13.59 · 13.59±0.20(Predicted)
Chemistry & industry
Applications
OccurrencePilocarpus rnicrophyllus yields this alkaloid.
UsesEpiisopiloturine is an anti-inflammatory and antinociceptive agent. It is an alkaloid from jaborandi leaves (Pilocarpus microphyllus). epiisopiloturine is able to kill Schistosoma mansoni caused by blood flukes of the genus Schistosoma.
Suppliers5 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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