NP-MRD: Showing NP-Card for 2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate (NP0308719)

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Record Information

Version

2.0

Created at

2022-09-11 02:42:46 UTC

Updated at

2022-09-11 02:42:46 UTC

NP-MRD ID

NP0308719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate

Description

2-[4-({[(3S)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxo-4H-chromen-7-yl 4-methylbenzoate belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate is found in Prunus domestica. Based on a literature review very few articles have been published on 2-[4-({[(3S)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxo-4H-chromen-7-yl 4-methylbenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204422D          

 43 46  0  0  1  0            999 V2000
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 41  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  2  0  0  0  0
 13 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112204422D          

 43 46  0  0  1  0            999 V2000
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    7.1447   -0.8250    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
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  2  0  0  0  0
 13 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H](CC)CC(=O)OCC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C=C(OC(=O)C3=CC=C(C)C=C3)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38O8/c1-6-8-9-23(7-2)18-31(37)41-21-24-12-16-25(17-13-24)28-19-27(36)32-29(39-4)20-30(33(40-5)34(32)42-28)43-35(38)26-14-10-22(3)11-15-26/h10-17,19-20,23H,6-9,18,21H2,1-5H3/t23-/m0/s1

> <INCHI_KEY>
BPRPQGSVYLIZFM-QHCPKHFHSA-N

> <FORMULA>
C35H38O8

> <MOLECULAR_WEIGHT>
586.681

> <EXACT_MASS>
586.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.77259534810068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-({[(3S)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxo-4H-chromen-7-yl 4-methylbenzoate

> <JCHEM_LOGP>
7.711073280666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.0602425226384

> <JCHEM_PKA_STRONGEST_BASIC>
-4.55904731007365

> <JCHEM_POLAR_SURFACE_AREA>
97.36000000000001

> <JCHEM_REFRACTIVITY>
164.88959999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-({[(3S)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.003 -13.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.338  -3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   40                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   26   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   21   41                                                  
CONECT   41   40   17                                                       
CONECT   42   16   43                                                       
CONECT   43   42   13                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
2-[4-({[(3S)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxo-4H-chromen-7-yl 4-methylbenzoic acid	Generator

Chemical Formula

C₃₅H₃₈O₈

Average Mass

586.6810 Da

Monoisotopic Mass

586.25667 Da

IUPAC Name

2-[4-({[(3S)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxo-4H-chromen-7-yl 4-methylbenzoate

Traditional Name

2-[4-({[(3S)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate

CAS Registry Number

Not Available

SMILES

CCCC[C@H](CC)CC(=O)OCC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C=C(OC(=O)C3=CC=C(C)C=C3)C(OC)=C2O1

InChI Identifier

InChI=1S/C35H38O8/c1-6-8-9-23(7-2)18-31(37)41-21-24-12-16-25(17-13-24)28-19-27(36)32-29(39-4)20-30(33(40-5)34(32)42-28)43-35(38)26-14-10-22(3)11-15-26/h10-17,19-20,23H,6-9,18,21H2,1-5H3/t23-/m0/s1

InChI Key

BPRPQGSVYLIZFM-QHCPKHFHSA-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
Prunus domestica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

5-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavone
Chromone
Benzoate ester
Benzopyran
Benzyloxycarbonyl
1-benzopyran
Benzoic acid or derivatives
Anisole
Benzoyl
Alkyl aryl ether
Toluene
Pyranone
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Dicarboxylic acid or derivatives
Vinylogous ester
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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
logP	7.71	ChemAxon
pKa (Strongest Acidic)	15.06	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	164.89 m³·mol⁻¹	ChemAxon
Polarizability	65.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162903923

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate (NP0308719)

MOL for NP0308719 (2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate)

3D MOL for NP0308719 (2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate)

3D SDF for NP0308719 (2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate)

3D-SDF for NP0308719 (2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate)

PDB for NP0308719 (2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate)

3D PDB for NP0308719 (2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate)

SMILES for NP0308719 (2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate)

INCHI for NP0308719 (2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate)

Structure for NP0308719 (2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate)

3D Structure for NP0308719 (2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate)