NP-MRD: Showing NP-Card for methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (NP0222209)

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Record Information

Version

2.0

Created at

2022-09-05 23:59:28 UTC

Updated at

2022-09-05 23:59:29 UTC

NP-MRD ID

NP0222209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

Description

ZINC31156495 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on ZINC31156495.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201592D          

 32 35  0  0  1  0            999 V2000
    9.6358    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207    1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7851    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0707    1.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2700    0.1828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5556   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1582    0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831    0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5976    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4261   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9781   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931   -2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3681   -2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9556   -3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9556   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3681   -1.2853    0.0000 C   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
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
M  END


  Mrv1652309062201592D          

 32 35  0  0  1  0            999 V2000
    9.6358    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207    1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7851    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0707    1.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2700    0.1828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5556   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1582    0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831    0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5976    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4261   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9781   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931   -2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3681   -2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9556   -3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9556   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3681   -1.2853    0.0000 C   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
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(CC2=CC=C(O)C(C[C@H]3OC3(C)C)=C2)OC(=O)C(O)=C1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O8/c1-23(2)18(31-23)11-15-10-13(4-9-17(15)26)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3/t18-,24-/m1/s1

> <INCHI_KEY>
FWHAYHIGJSFGKO-HOYKHHGWSA-N

> <FORMULA>
C24H24O8

> <MOLECULAR_WEIGHT>
440.448

> <EXACT_MASS>
440.147117733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.145075268469704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-[(3-{[(2R)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate

> <JCHEM_LOGP>
3.6014835083333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.411293363049987

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.470263569853131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3235958029492547

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000002

> <JCHEM_REFRACTIVITY>
114.5652

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-[(3-{[(2R)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      17.987   4.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.892   2.994   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.266   1.587   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.932   2.357   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.171   0.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.837  -0.429   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.503   0.341   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.503   1.881   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.170   2.651   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.836   1.881   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.502   2.651   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.836   0.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.502  -0.429   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.169   0.341   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.629   0.341   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.399   1.675   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.515   2.936   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.282   2.936   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.170  -0.429   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.315   1.372   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.649   0.602   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      23.056   1.228   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.329  -0.905   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.359  -2.049   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.797  -1.066   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.027  -2.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.797  -3.733   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.027  -5.067   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.487  -5.067   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.717  -6.400   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.717  -3.733   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.487  -2.399   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20   25                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12    7                                                       
CONECT   20    5   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    5   26                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₄O₈

Average Mass

440.4480 Da

Monoisotopic Mass

440.14712 Da

IUPAC Name

methyl (2R)-2-[(3-{[(2R)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate

Traditional Name

methyl (2R)-2-[(3-{[(2R)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(CC2=CC=C(O)C(C[C@H]3OC3(C)C)=C2)OC(=O)C(O)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C24H24O8/c1-23(2)18(31-23)11-15-10-13(4-9-17(15)26)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3/t18-,24-/m1/s1

InChI Key

FWHAYHIGJSFGKO-HOYKHHGWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
2-furanone
Dicarboxylic acid or derivatives
Benzenoid
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Ether
Oxirane
Enol
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.6	ChemAxon
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.57 m³·mol⁻¹	ChemAxon
Polarizability	44.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38347971

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (NP0222209)

MOL for NP0222209 (methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate)

3D MOL for NP0222209 (methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate)

3D SDF for NP0222209 (methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate)

3D-SDF for NP0222209 (methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate)

PDB for NP0222209 (methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate)

3D PDB for NP0222209 (methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate)

SMILES for NP0222209 (methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate)

INCHI for NP0222209 (methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate)

Structure for NP0222209 (methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate)

3D Structure for NP0222209 (methyl (2r)-2-[(3-{[(2r)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate)