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Showing NP-Card for (2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid (NP0297420)

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Record Information
Version2.0
Created at2022-09-10 07:43:57 UTC
Updated at2022-09-10 07:43:57 UTC
NP-MRD IDNP0297420
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid
Description (2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid is found in Amentotaxus formosana.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0297420 ((2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid)


  Mrv1652309102209432D          

 16 17  0  0  0  0            999 V2000
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
Download

3D MOL for NP0297420 ((2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.9055    2.3031   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    1.3353    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    0.0121    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -0.9685   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -2.2980   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -3.3073   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -2.5108    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.7235   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -1.7268   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.5405   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.3060   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.7090   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.5251    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    1.8337    0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    1.5712   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    0.1538   -0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    2.2810    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    3.3146   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    2.0349   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -0.2216    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -2.6477    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -2.7386   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -2.3743   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    1.4081    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    2.0426    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    1.8391   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  2  0
 13  8  1  0
 12 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 15 25  1  0
 15 26  1  0
 13 24  1  0
M  END
Download

3D SDF for NP0297420 ((2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid)


  Mrv1652309102209432D          

 16 17  0  0  0  0            999 V2000
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C=C(\C(O)=O)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c1-14-5-8(11(12)13)7-2-3-9-10(4-7)16-6-15-9/h2-5H,6H2,1H3,(H,12,13)/b8-5+

> <INCHI_KEY>
KWAMHBNRIUSCDP-VMPITWQZSA-N

> <FORMULA>
C11H10O5

> <MOLECULAR_WEIGHT>
222.196

> <EXACT_MASS>
222.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.594319854397114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(2H-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid

> <JCHEM_LOGP>
1.346683474

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8213981889793556

> <JCHEM_PKA_STRONGEST_BASIC>
-4.460060376260209

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
54.23930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(2H-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0297420 ((2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid)

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PDB for NP0297420 ((2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.925   2.073   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.258   6.693   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.925   6.693   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0297420 ((2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid)
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SMILES for NP0297420 ((2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid)
CO\C=C(\C(O)=O)C1=CC=C2OCOC2=C1
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INCHI for NP0297420 ((2e)-2-(2h-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid)
InChI=1S/C11H10O5/c1-14-5-8(11(12)13)7-2-3-9-10(4-7)16-6-15-9/h2-5H,6H2,1H3,(H,12,13)/b8-5+
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H10O5
Average Mass222.1960 Da
Monoisotopic Mass222.05282 Da
IUPAC Name(2E)-2-(2H-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid
Traditional Name(2E)-2-(2H-1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid
CAS Registry NumberNot Available
SMILES
CO\C=C(\C(O)=O)C1=CC=C2OCOC2=C1
InChI Identifier
InChI=1S/C11H10O5/c1-14-5-8(11(12)13)7-2-3-9-10(4-7)16-6-15-9/h2-5H,6H2,1H3,(H,12,13)/b8-5+
InChI KeyKWAMHBNRIUSCDP-VMPITWQZSA-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
Amentotaxus formosanaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP1.35ChemAxon
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.24 m³·mol⁻¹ChemAxon
Polarizability21.59 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]