NP-MRD: Showing NP-Card for methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate (NP0261250)

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Record Information

Version

2.0

Created at

2022-09-08 03:38:42 UTC

Updated at

2022-09-08 03:38:42 UTC

NP-MRD ID

NP0261250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate

Description

Orbiocrellone B belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate is found in Orbiocrella petchii. Based on a literature review very few articles have been published on Orbiocrellone B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205382D          

 46 50  0  0  1  0            999 V2000
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    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
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 32 37  1  6  0  0  0
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 25 44  1  0  0  0  0
 21 45  2  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082205382D          

 46 50  0  0  1  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5493   -1.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175   -0.3527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9302    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  6  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  6  0  0  0
 32 44  1  0  0  0  0
 25 44  1  0  0  0  0
 21 45  2  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(O)C(C)=CC(O)=C1C(=O)C1=C(O)C=CC(=C1O)C1=CC=C2O[C@](CC(=O)C2=C1O)([C@H]1OC(=O)C[C@H]1C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H28O14/c1-12-9-17(34)22(24(25(12)37)30(41)43-3)28(40)23-16(33)7-5-14(27(23)39)15-6-8-19-21(26(15)38)18(35)11-32(46-19,31(42)44-4)29-13(2)10-20(36)45-29/h5-9,13,29,33-34,37-39H,10-11H2,1-4H3/t13-,29+,32-/m1/s1

> <INCHI_KEY>
WPDSHRGGUPQEGM-PYSHJINTSA-N

> <FORMULA>
C32H28O14

> <MOLECULAR_WEIGHT>
636.562

> <EXACT_MASS>
636.147905582

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.727996169862145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2S,3R)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate

> <JCHEM_LOGP>
6.981771814333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3995363110558925

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.556138743854311

> <JCHEM_PKA_STRONGEST_BASIC>
-4.633673208660668

> <JCHEM_POLAR_SURFACE_AREA>
223.41999999999993

> <JCHEM_REFRACTIVITY>
156.79160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2S,3R)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.961   2.947   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.528  -3.757   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.044  -4.025   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.538  -4.937   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.065  -6.384   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.518  -2.043   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.625  -3.112   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.985  -2.389   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.369  -3.064   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.718  -0.873   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.193  -0.658   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.470   0.701   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   45                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37   44                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   32   25                                                       
CONECT   45   21   16   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₈O₁₄

Average Mass

636.5620 Da

Monoisotopic Mass

636.14791 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C(C)=CC(O)=C1C(=O)C1=C(O)C=CC(=C1O)C1=CC=C2O[C@](CC(=O)C2=C1O)([C@H]1OC(=O)C[C@H]1C)C(=O)OC

InChI Identifier

InChI=1S/C32H28O14/c1-12-9-17(34)22(24(25(12)37)30(41)43-3)28(40)23-16(33)7-5-14(27(23)39)15-6-8-19-21(26(15)38)18(35)11-32(46-19,31(42)44-4)29-13(2)10-20(36)45-29/h5-9,13,29,33-34,37-39H,10-11H2,1-4H3/t13-,29+,32-/m1/s1

InChI Key

WPDSHRGGUPQEGM-PYSHJINTSA-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

Species Name	Source	Reference
Orbiocrella petchii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Chromone
1-benzopyran
Salicylic acid or derivatives
Benzopyran
Chromane
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Resorcinol
O-cresol
M-cresol
Hydroquinone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Alkyl aryl ether
Gamma butyrolactone
Vinylogous acid
Methyl ester
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

146682251

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)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate (NP0261250)

MOL for NP0261250 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate)

3D MOL for NP0261250 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate)

3D SDF for NP0261250 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate)

3D-SDF for NP0261250 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate)

PDB for NP0261250 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate)

3D PDB for NP0261250 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate)

SMILES for NP0261250 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate)

INCHI for NP0261250 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate)

Structure for NP0261250 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate)

3D Structure for NP0261250 (methyl (2r)-6-{3-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,4-dihydroxyphenyl}-5-hydroxy-2-[(2s,3r)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3h-1-benzopyran-2-carboxylate)