NP-MRD: Showing NP-Card for 2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid (NP0215170)

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Record Information

Version

2.0

Created at

2022-09-05 14:40:54 UTC

Updated at

2022-09-05 14:40:54 UTC

NP-MRD ID

NP0215170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid

Description

YS10 belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid is found in Sophora davidii, Sophora moorcroftiana and Sophora stenophylla. Based on a literature review very few articles have been published on YS10.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216402D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309052216402D          

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    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4534    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.3305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    0.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.3646    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 26 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  2  0  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC(CC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C1=CC2=C(O[C@H]([C@@H]2C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H34O11/c1-17(2)3-4-19(37(45)46)11-25-27(41)14-29(43)34-30(44)16-31(48-36(25)34)24-13-26-32(15-28(24)42)47-35(18-5-7-21(38)8-6-18)33(26)20-9-22(39)12-23(40)10-20/h3,5-10,12-15,19,31,33,35,38-43H,4,11,16H2,1-2H3,(H,45,46)/t19?,31-,33+,35-/m0/s1

> <INCHI_KEY>
BOYRMIOOGNRYPT-RDBYNSNKSA-N

> <FORMULA>
C37H34O11

> <MOLECULAR_WEIGHT>
654.668

> <EXACT_MASS>
654.210111915

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
66.48485477464794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid

> <JCHEM_LOGP>
6.930095154999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.689599275001313

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5187070334880706

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0629530112562735

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
175.53940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.865  -4.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.533   4.383   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.198   9.003   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.268   8.709   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.173   7.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.713   7.463   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.483   6.129   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.023   6.129   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.793   7.463   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.333   7.463   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.023   8.797   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.483   8.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.268   6.217   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.744   4.752   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.287   3.608   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.189   2.143   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.841   0.999   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.696   1.823   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.726   2.968   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.232   2.647   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.250   4.432   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.864  -1.007   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.530  -0.237   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.864  -2.547   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   44                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   26   20   35                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
CONECT   43   17   44                                                       
CONECT   44   43   14   45                                                  
CONECT   45   44                                                            
CONECT   46    6   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₄O₁₁

Average Mass

654.6680 Da

Monoisotopic Mass

654.21011 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(CC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C1=CC2=C(O[C@H]([C@@H]2C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1O)C(O)=O

InChI Identifier

InChI=1S/C37H34O11/c1-17(2)3-4-19(37(45)46)11-25-27(41)14-29(43)34-30(44)16-31(48-36(25)34)24-13-26-32(15-28(24)42)47-35(18-5-7-21(38)8-6-18)33(26)20-9-22(39)12-23(40)10-20/h3,5-10,12-15,19,31,33,35,38-43H,4,11,16H2,1-2H3,(H,45,46)/t19?,31-,33+,35-/m0/s1

InChI Key

BOYRMIOOGNRYPT-RDBYNSNKSA-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
Sophora davidii	LOTUS Database	35616633
Sophora moorcroftiana	LOTUS Database	35616633
Sophora stenophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Flavonolignan
Furanoflavonoid or dihydroflavonoid
Flavanone
5-hydroxyflavonoid
7-hydroxyflavonoid
Neolignan skeleton
Hydroxyflavonoid
Flavan
1-phenylcoumaran
Stilbene
Chromone
Benzopyran
Chromane
1-benzopyran
Benzofuran
Coumaran
Aryl alkyl ketone
Aryl ketone
Resorcinol
Medium-chain fatty acid
Phenol
Branched fatty acid
1-hydroxy-4-unsubstituted benzenoid
Hydroxy fatty acid
Heterocyclic fatty acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Unsaturated fatty acid
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
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

424906

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

484590

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-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid (NP0215170)

MOL for NP0215170 (2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid)

3D MOL for NP0215170 (2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid)

3D SDF for NP0215170 (2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid)

3D-SDF for NP0215170 (2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid)

PDB for NP0215170 (2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid)

3D PDB for NP0215170 (2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid)

SMILES for NP0215170 (2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid)

INCHI for NP0215170 (2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid)

Structure for NP0215170 (2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid)

3D Structure for NP0215170 (2-{[(2s)-2-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5-methylhex-4-enoic acid)