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Showing NP-Card for Safrolglycol (NP0139992)

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Record Information
Version2.0
Created at2022-06-29 20:20:08 UTC
Updated at2022-06-29 20:20:08 UTC
NP-MRD IDNP0139992
Secondary Accession NumbersNone
Natural Product Identification
Common NameSafrolglycol
Description(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol has been detected, but not quantified in, herbs and spices and tea. This could make (+)-3-(3,4-methylenedioxyphenyl)-1,2-propanediol a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0139992 (Safrolglycol)


  Mrv0541 05061305212D          

 14 15  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

3D MOL for NP0139992 (Safrolglycol)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.5913    0.8884   -1.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    0.2995   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    0.0668    0.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7936   -0.5368    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -0.9072    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -0.5697    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901   -0.9870   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -0.7011   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.0120   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.4407    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    0.1435    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    1.1271    1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082    1.0991    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    0.4161   -0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    1.7859   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -0.6937   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.9215   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.0106    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -1.3462    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -1.1173    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.8884    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -1.5526   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -1.0255   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.4781    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    2.1085    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    0.5274    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6 11  2  0
 11 10  1  0
 10  9  2  0
  9 14  1  0
 14 13  1  0
 13 12  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
 12 10  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  1
  4 19  1  0
  5 20  1  0
  5 21  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
  8 23  1  0
  7 22  1  0
M  END
Download

3D SDF for NP0139992 (Safrolglycol)


  Mrv0541 05061305212D          

 14 15  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2

> <INCHI_KEY>
FYDVPEVHFUBOJG-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.958619554808656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.4874557793333334

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.752290387306576

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.194248588482512

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9406452413786264

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
49.35830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0139992 (Safrolglycol)

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PDB for NP0139992 (Safrolglycol)
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       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.789   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.122   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    7    8                                                       
CONECT    4    7   10                                                       
CONECT    5    8   11                                                       
CONECT    6   13   14                                                       
CONECT    7    1    3    4                                                  
CONECT    8    3    5   12                                                  
CONECT    9    2   10   13                                                  
CONECT   10    4    9   14                                                  
CONECT   11    5                                                            
CONECT   12    8                                                            
CONECT   13    6    9                                                       
CONECT   14    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0139992 (Safrolglycol)
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SMILES for NP0139992 (Safrolglycol)
OCC(O)CC1=CC2=C(OCO2)C=C1
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INCHI for NP0139992 (Safrolglycol)
InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O4
Average Mass196.1999 Da
Monoisotopic Mass196.07356 Da
IUPAC Name3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol
Traditional Name3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol
CAS Registry NumberNot Available
SMILES
OCC(O)CC1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2
InChI KeyFYDVPEVHFUBOJG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzodioxoles  
Sub ClassNot Available
Direct ParentBenzodioxoles  
Alternative Parents
Substituents
  • Benzodioxole
    • 

  • Benzenoid
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP0.58ALOGPS
logP0.49ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)14.19ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.36 m³·mol⁻¹ChemAxon
Polarizability19.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030571  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002459  
KNApSAcK IDNot Available
Chemspider ID88283  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97807  
PDB IDNot Available
ChEBI ID1051828  
Good Scents IDNot Available
References
General ReferencesNot Available