Desoxynigericin
Basic information
- CAS
31357-58-1- Standard SMILES
CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)C(C(C)C(=O)O)O2)O[C@]2(OC(C)(C3CCC(C)(C4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)CC2C)[C@@H]1C- InChIKey
ZITSQIZMRMDQLE-RHQSYKMPSA-N- Molecular formula
- C40H68O10
- Average molar mass
- 709 g/mol
- Monoisotopic mass
- 708.48124836
Overview
Desoxynigericin has been reported in Streptomyces griseus with data available.
Names & identifiers
- Preferred name
- Desoxynigericin
- IUPAC
- 2-[(3S,6R)-6-[[(5R,6R,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid
- English name
- GRISORIXIN
- Molecular formula
- C40H68O10
- Molecular weight
- 708.96
Names & synonyms
Desoxynigericin2-[(3S,6R)-6-[[(5R,6R,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid2-((3S,6R)-6-(((5R,6R,7R,9R)-2-(5-((3S,5R)-5-((2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl)-5-methyloxolan-2-yl)-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro(4.5)decan-9-yl)methyl)-3-methyloxan-2-yl)propanoic acidRefChem:1083202Grisorixine30-DeoxynigericinNIGERICIN, 30-DEOXY-SCHEMBL19717568GRISORIXIN
Database identifiers
- CAS
31357-58-1- PubChem CID
- 35776
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,220
Physicochemical properties
- Boiling point
- 749.6 · 749.6±60.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 4.39 · 4.39±0.10(Predicted)
- Toxicity
- 50 subcutaneous · LD50 subcutaneous in mouse: 15mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 subcutaneous in mouse: 15mg/kg
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Related reactions
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Compound notes
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