NP-MRD: Showing NP-Card for 2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate (NP0202650)

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Record Information

Version

2.0

Created at

2022-09-04 21:54:26 UTC

Updated at

2022-09-04 21:54:27 UTC

NP-MRD ID

NP0202650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate

Description

(3S)-6-(3-Phenyl-5-acetoxy-6-methoxy benzo[b]furan-2-ylmethyl)-vestitol-triacetate belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate is found in Dalbergia nitidula. Based on a literature review very few articles have been published on (3S)-6-(3-Phenyl-5-acetoxy-6-methoxy benzo[b]furan-2-ylmethyl)-vestitol-triacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223542D          

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M  END

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M  END


  Mrv1652309042223542D          

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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
    5.0013    1.2375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.0875   -0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1320    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    1.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -0.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1320   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  2  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  7 42  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  2  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C([C@H]2COC3=CC(OC(C)=O)=C(CC4=C(C5=CC(OC(C)=O)=C(OC)C=C5O4)C4=CC=CC=C4)C=C3C2)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O10/c1-21(39)45-32-18-31-25(14-27(20-44-31)29-12-11-28(42-4)16-33(29)46-22(2)40)13-26(32)15-37-38(24-9-7-6-8-10-24)30-17-36(47-23(3)41)35(43-5)19-34(30)48-37/h6-13,16-19,27H,14-15,20H2,1-5H3/t27-/m1/s1

> <INCHI_KEY>
KEGSFLLLCSVPJK-HHHXNRCGSA-N

> <FORMULA>
C38H34O10

> <MOLECULAR_WEIGHT>
650.68

> <EXACT_MASS>
650.215197295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.43924506337683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3S)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate

> <JCHEM_LOGP>
5.967485365666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7823073844375217

> <JCHEM_POLAR_SURFACE_AREA>
119.73000000000002

> <JCHEM_REFRACTIVITY>
175.06799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3S)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.497  -0.778   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.003  -0.458   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.773   0.875   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.313   0.875   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.083   2.209   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.623   2.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.083  -0.458   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.623  -0.458   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.393  -1.792   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.933  -1.792   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.623  -3.126   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.313  -1.792   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.773  -1.792   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.743  -2.936   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.063  -4.443   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.527  -4.919   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.848  -6.425   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.703  -7.455   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.239  -6.980   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.918  -5.473   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   21   33                                                  
CONECT   33   32   19   34                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   17   41                                                       
CONECT   41   40   10   42                                                  
CONECT   42   41    7                                                       
CONECT   43    6   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43    3                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(3S)-6-(3-Phenyl-5-acetoxy-6-methoxy benzo[b]furan-2-ylmethyl)-vestitol-triacetic acid	Generator

Chemical Formula

C₃₈H₃₄O₁₀

Average Mass

650.6800 Da

Monoisotopic Mass

650.21520 Da

IUPAC Name

2-{[(3S)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate

Traditional Name

2-{[(3S)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C([C@H]2COC3=CC(OC(C)=O)=C(CC4=C(C5=CC(OC(C)=O)=C(OC)C=C5O4)C4=CC=CC=C4)C=C3C2)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C38H34O10/c1-21(39)45-32-18-31-25(14-27(20-44-31)29-12-11-28(42-4)16-33(29)46-22(2)40)13-26(32)15-37-38(24-9-7-6-8-10-24)30-17-36(47-23(3)41)35(43-5)19-34(30)48-37/h6-13,16-19,27H,14-15,20H2,1-5H3/t27-/m1/s1

InChI Key

KEGSFLLLCSVPJK-HHHXNRCGSA-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
Dalbergia nitidula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylated isoflavonoids

Alternative Parents

Substituents

4p-methoxyisoflavonoid
Isoflavanol
Isoflavan
Phenylbenzofuran
Benzopyran
Chromane
Phenol ester
1-benzopyran
Tricarboxylic acid or derivatives
Benzofuran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Furan
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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
logP	5.97	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	119.73 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.07 m³·mol⁻¹	ChemAxon
Polarizability	69.44 Å³	ChemAxon
Number of Rings	6	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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

552342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

636588

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate (NP0202650)

MOL for NP0202650 (2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate)

3D MOL for NP0202650 (2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate)

3D SDF for NP0202650 (2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate)

3D-SDF for NP0202650 (2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate)

PDB for NP0202650 (2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate)

3D PDB for NP0202650 (2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate)

SMILES for NP0202650 (2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate)

INCHI for NP0202650 (2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate)

Structure for NP0202650 (2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate)

3D Structure for NP0202650 (2-{[(3s)-7-(acetyloxy)-3-[2-(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-6-yl]methyl}-6-methoxy-3-phenyl-1-benzofuran-5-yl acetate)