NP-MRD: Showing NP-Card for (2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one (NP0211963)

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Record Information

Version

2.0

Created at

2022-09-05 10:27:41 UTC

Updated at

2022-09-05 10:27:41 UTC

NP-MRD ID

NP0211963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

Description

Kuwanon L belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position. (2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one is found in Morus alba. Based on a literature review very few articles have been published on Kuwanon L.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212272D          

 46 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052212272D          

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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -2.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394   -2.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  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
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 37 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@@H]([C@H]([C@@H](C1)C1=CC=C(O)C=C1O)C(=O)C1=CC=C(O)C=C1O)C1=C(O)C=CC([C@@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1

> <INCHI_KEY>
ZEZOBFSLMMTYFF-HQSFFLIMSA-N

> <FORMULA>
C35H30O11

> <MOLECULAR_WEIGHT>
626.614

> <EXACT_MASS>
626.178811786

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
63.1408399776674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
6.361516931333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.048332585823822

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.518962587721154

> <JCHEM_PKA_STRONGEST_BASIC>
-4.910758102982059

> <JCHEM_POLAR_SURFACE_AREA>
205.20999999999998

> <JCHEM_REFRACTIVITY>
167.4851

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

> <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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.708  -6.027   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.299  -5.559   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.633  -4.789   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.967  -5.559   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   11                                                       
CONECT   24   10    5   25                                                  
CONECT   25   24                                                            
CONECT   26    4   27   37                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35                                                            
CONECT   37   26   38   46                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38   45                                                  
CONECT   45   44                                                            
CONECT   46   37    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀O₁₁

Average Mass

626.6140 Da

Monoisotopic Mass

626.17881 Da

IUPAC Name

(2S)-2-{3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-2-{3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

CC1=C[C@@H]([C@H]([C@@H](C1)C1=CC=C(O)C=C1O)C(=O)C1=CC=C(O)C=C1O)C1=C(O)C=CC([C@@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)=C1O

InChI Identifier

InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1

InChI Key

ZEZOBFSLMMTYFF-HQSFFLIMSA-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
Morus alba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

3'-prenylated flavanones

Alternative Parents

Substituents

3'-prenylated flavanone
Linear 1,7-diphenylheptane skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Alkyl-phenylketone
Chromone
Benzopyran
Chromane
1-benzopyran
Phenylketone
Aryl alkyl ketone
Aryl ketone
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Organoheterocyclic compound
Oxacycle
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	6.36	ChemAxon
pKa (Strongest Acidic)	7.52	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	205.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	167.49 m³·mol⁻¹	ChemAxon
Polarizability	63.14 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00008384

Chemspider ID

160728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

184877

PDB ID

Not Available

ChEBI ID

190025

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one (NP0211963)

MOL for NP0211963 ((2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D MOL for NP0211963 ((2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D SDF for NP0211963 ((2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D-SDF for NP0211963 ((2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

PDB for NP0211963 ((2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D PDB for NP0211963 ((2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

SMILES for NP0211963 ((2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

INCHI for NP0211963 ((2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

Structure for NP0211963 ((2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D Structure for NP0211963 ((2s)-2-{3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)