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Showing NP-Card for isosafrole (NP0208093)

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Record Information
Version2.0
Created at2022-09-05 04:57:53 UTC
Updated at2022-09-05 04:57:53 UTC
NP-MRD IDNP0208093
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisosafrole
Description isosafrole is found in Angelica sinensis, Lantana camara, Nectandra hihua, Piper sanctum and Sassafras albidum.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0208093 (isosafrole)


  Mrv1572004191601132D          

 14 15  0  0  0  0            999 V2000
    6.1368   -0.4125    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
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.2789   -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
    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
    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
    5.4223    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
M  END
Download

3D MOL for NP0208093 (isosafrole)

     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.2476    0.2752    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.0384   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.2581    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -0.0175    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -0.6201   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -0.8644   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -0.5004   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315    0.1058    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    0.3375    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.3483    1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    0.2713    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.6146   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    0.1624    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    1.3195   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -0.3814   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -0.5107   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.7375    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -0.9146   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -1.3431   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    0.8088    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.1206    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    1.3012    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  9  2  0
  9  8  1  0
  8  7  2  0
  7 12  1  0
 12 11  1  0
 11 10  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
 10  8  1  0
  2 16  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 17  1  0
  9 20  1  0
 11 21  1  0
 11 22  1  0
  6 19  1  0
  5 18  1  0
M  END
Download

3D SDF for NP0208093 (isosafrole)


  Mrv1572004191601132D          

 14 15  0  0  0  0            999 V2000
    6.1368   -0.4125    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
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.2789   -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
    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
    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
    5.4223    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C(\[H])C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+

> <INCHI_KEY>
VHVOLFRBFDOUSH-NSCUHMNNSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.188

> <EXACT_MASS>
162.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.7229884597093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.7198163463333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.740830767504926

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
47.18470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isosafrole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0208093 (isosafrole)

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PDB for NP0208093 (isosafrole)
HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122  -0.000   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       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   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       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      10.122   1.540   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       8.788  -2.310   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    8   14                                                  
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7   11   12                                                       
CONECT    8    3    4    6                                                  
CONECT    9    5   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    7    9                                                       
CONECT   12    7   10                                                       
CONECT   13    2                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0208093 (isosafrole)
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SMILES for NP0208093 (isosafrole)
[H]\C(C)=C(\[H])C1=CC2=C(OCO2)C=C1
Download
INCHI for NP0208093 (isosafrole)
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
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View in JSmol
Synonyms
ValueSource
IsosafrolMeSH
4-Propenyl-1,2-methylenedioxybenzeneMeSH
IsosafroleMeSH
Isosafrole, (e)-isomerMeSH
5-((1E)-1-Propenyl)-1,3-benzodioxoleMeSH
beta-IsosafroleMeSH
Chemical FormulaC10H10O2
Average Mass162.1880 Da
Monoisotopic Mass162.06808 Da
IUPAC Name5-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
Traditional Nameisosafrole
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])C1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
InChI KeyVHVOLFRBFDOUSH-NSCUHMNNSA-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 Origin
Species NameSourceReference
Angelica sinensisLOTUS Database
Lantana camaraLOTUS Database
Nectandra hihuaLOTUS Database
Piper sanctumLOTUS Database
Sassafras albidumLOTUS Database
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
    • 

  • Styrene
    • 

  • Benzenoid
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP2.92ALOGPS
logP2.72ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.18 m³·mol⁻¹ChemAxon
Polarizability17.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00002753  
Chemspider IDNot Available
KEGG Compound IDC10472  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound637796  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]