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Showing NP-Card for Anethofuran (NP0049721)

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Record Information
Version2.0
Created at2022-03-17 21:17:01 UTC
Updated at2022-03-17 21:17:01 UTC
NP-MRD IDNP0049721
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnethofuran
DescriptionAnethofuran, also known as dill ether, belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Anethofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). Anethofuran is a dill tasting compound. Outside of the human body, Anethofuran has been detected, but not quantified in, dills and herbs and spices. This could make anethofuran a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049721 (Anethofuran)


  Mrv0541 12031202362D          

 11 12  0  0  0  0            999 V2000
   -3.1232   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -4.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
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3D MOL for NP0049721 (Anethofuran)

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3D SDF for NP0049721 (Anethofuran)

  Mrv0541 12031202362D          

 11 12  0  0  0  0            999 V2000
   -3.1232   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -4.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049721

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OCC2C=C(C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3

> <INCHI_KEY>
DBDSRLQPJKTGQF-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.39379793854114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.9837186213333329

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.148821071933988

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.7139

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dimethyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049721 (Anethofuran)
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PDB for NP0049721 (Anethofuran)
HEADER    PROTEIN                                 03-DEC-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-DEC-12         0                                  
HETATM    1  C   UNK     0      -5.830  -6.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.164  -6.985   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.164  -8.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.830  -9.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.032  -6.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.496  -6.985   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.496  -8.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.032  -9.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.127  -7.755   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.497  -6.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.556 -10.465   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    9                                                       
CONECT    6    1    5    7                                                  
CONECT    7    4    8    6                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    5                                                       
CONECT   10    2                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0049721 (Anethofuran)
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SMILES for NP0049721 (Anethofuran)
CC1OCC2C=C(C)CCC12
Download
INCHI for NP0049721 (Anethofuran)
InChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3
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View in JSmol
Synonyms
ValueSource
2,3,3a,4,5,7a-Hexahydro-3,6-dimethylbenzofuran, 9ciHMDB
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuranHMDB
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuranHMDB
3,7-Dimethyl-4,5,6,9-tetrahydrocoumaranHMDB
3,9-Epoxy-1-p-mentheneHMDB
Dill etherHMDB
Chemical FormulaC10H16O
Average Mass152.2334 Da
Monoisotopic Mass152.12012 Da
IUPAC Name3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
Traditional Name1,5-dimethyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran
CAS Registry Number70786-44-6
SMILES
CC1OCC2C=C(C)CCC12
InChI Identifier
InChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3
InChI KeyDBDSRLQPJKTGQF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anethum graveolensFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIsobenzofurans  
Sub ClassNot Available
Direct ParentIsobenzofurans  
Alternative Parents
Substituents
  • Isobenzofuran
    • 

  • Tetrahydrofuran
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.26ALOGPS
logP1.98ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.71 m³·mol⁻¹ChemAxon
Polarizability18.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040766  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020582  
KNApSAcK IDNot Available
Chemspider ID509626  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound586292  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available