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Showing NP-Card for Daucol (NP0048197)

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Record Information
Version2.0
Created at2022-03-17 20:52:40 UTC
Updated at2022-03-17 20:52:40 UTC
NP-MRD IDNP0048197
Secondary Accession NumbersNone
Natural Product Identification
Common NameDaucol
DescriptionDaucol belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Daucol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Daucol is found, on average, in the highest concentration within wild carrots and carrots. Daucol has also been detected, but not quantified in, root vegetables. This could make daucol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048197 (Daucol)


  Mrv0541 05061308212D          

 17 19  0  0  0  0            999 V2000
   -0.2684    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -0.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    1.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
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3D MOL for NP0048197 (Daucol)

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3D SDF for NP0048197 (Daucol)

  Mrv0541 05061308212D          

 17 19  0  0  0  0            999 V2000
   -0.2684    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -0.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    1.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC2(C)CC(O)C3(C)CCC12O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3

> <INCHI_KEY>
VLIUMVVQGMLOJG-UHFFFAOYSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.3657

> <EXACT_MASS>
238.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.05348398195364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8-dimethyl-2-(propan-2-yl)-11-oxatricyclo[6.2.1.0¹,⁵]undecan-7-ol

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.8848276593333337

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.979127331478804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.245329705211171

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
67.88650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daucol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048197 (Daucol)
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PDB for NP0048197 (Daucol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.501   7.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.115   6.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.082   0.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.322   1.483   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.893   3.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.682   2.361   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.340   3.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.989   4.484   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.560   0.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.700   6.070   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.487   4.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.140   0.666   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.831   2.078   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.910   2.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.647   3.503   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.924  -0.642   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.710   2.737   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7    8   14                                                       
CONECT    8    7   15                                                       
CONECT    9   12   13                                                       
CONECT   10    1    2   11                                                  
CONECT   11    5   10   15                                                  
CONECT   12    9   14   16                                                  
CONECT   13    3    6    9   15                                             
CONECT   14    4    7   12   17                                             
CONECT   15    8   11   13   17                                             
CONECT   16   12                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

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3D PDB for NP0048197 (Daucol)
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SMILES for NP0048197 (Daucol)
CC(C)C1CCC2(C)CC(O)C3(C)CCC12O3
Download
INCHI for NP0048197 (Daucol)
InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3
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View in JSmol
Synonyms
ValueSource
cis-5beta,8beta-Epoxydaucan-9alpha-ol (daucol)HMDB
Chemical FormulaC15H26O2
Average Mass238.3657 Da
Monoisotopic Mass238.19328 Da
IUPAC Name5,8-dimethyl-2-(propan-2-yl)-11-oxatricyclo[6.2.1.0¹,⁵]undecan-7-ol
Traditional Namedaucol
CAS Registry Number887-08-1
SMILES
CC(C)C1CCC2(C)CC(O)C3(C)CCC12O3
InChI Identifier
InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3
InChI KeyVLIUMVVQGMLOJG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxanes  
Sub ClassNot Available
Direct ParentOxanes  
Alternative Parents
Substituents
  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP2.73ALOGPS
logP2.88ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)13.98ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.89 m³·mol⁻¹ChemAxon
Polarizability28.05 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035287  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013952  
KNApSAcK IDC00003124  
Chemspider ID306387  
KEGG Compound IDC09652  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound345471  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available