Neorauflavene
Basic information
- CAS
53734-75-1- Standard SMILES
COc1c2c(cc3c1C=CC(C)(C)O3)OCC(c1ccc(O)cc1O)=C2- InChIKey
LDZFETFUTCHVSH-UHFFFAOYSA-N- Molecular formula
- C21H20O5
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.13107373
Overview
Neorauflavene has been reported in Neorautanenia amboensis and Neorautanenia mitis with data available.
Names & identifiers
- Preferred name
- Neorauflavene
- IUPAC
- 4-(5-methoxy-2,2-dimethyl-8H-pyrano[3,2-g]chromen-7-yl)benzene-1,3-diol
- English name
- 4-(5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-3-yl)-1,3-benzenediol
- Molecular formula
- C21H20O5
- Molecular weight
- 352.38
Names & synonyms
Neorauflavene53734-75-14-(5-methoxy-2,2-dimethyl-8H-pyrano[3,2-g]chromen-7-yl)benzene-1,3-diol4-(5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-borb1682027DTXSID301131506DCA73475HY-N3199LMPK12080061TN4643AKOS040762110FS-9502
Show more names
5,6,7,8-Tetrahydro-4H-[1,2]oxazolo[4,5-d]azepin-3-ol4-(5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-3-yl)-1,3-benzenediol1,3-Benzenediol, 4-(5-methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-3-yl)- (9CI)
4-(5-Methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-3-yl)benzene-1,3-diolDA-76093CS-0023557H638701,3-Benzenediol, 4-(5-methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-ba(2)]dipyran-3-yl)-4-(5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-3-yl)benzene-1,3-diol
Database identifiers
- CAS
53734-75-1- PubChem CID
- 44257523
- DTXSID
DTXSID301131506- Nikkaji
- J10.876F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 68.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 583
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavans [PK1208]
Physicochemical properties
- Boiling point
- 568.2 · 568.2±50.0 °C(Predicted)
- Density
- 1.289 · 1.289±0.06 g/cm3(Predicted)
- pka
- 9.62 · 9.62±0.40(Predicted)
Chemistry & industry
Applications
UsesNeorauflavene is a phenolic neorautanenia isoflavanoid isolated from Neorautanenia edulis. Neorauflavene shows antibacterial activities against E. faecalis, S. suis, S. agalactiae, P. aeruginosa, B. subtilis, and R. anatipestifer[1][2].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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