NP-MRD: Showing NP-Card for 2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0251213)

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Record Information

Version

2.0

Created at

2022-09-07 14:21:01 UTC

Updated at

2022-09-07 14:21:01 UTC

NP-MRD ID

NP0251213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol

Description

2-(4-{[3,5-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety. 2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol is found in Bridelia ferruginea. 2-(4-{[3,5-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505032D          

 43 48  0  0  0  0            999 V2000
   -3.5724   -1.2375    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
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241505032D          

 43 48  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   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
    5.0013   -3.7125    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  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  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 20 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 32 40  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 14 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-13-5-17(32)15-9-23(38)29(42-25(15)6-13)12-3-21(36)30(22(37)4-12)41-14-7-18(33)16-10-24(39)28(43-26(16)8-14)11-1-19(34)27(40)20(35)2-11/h1-8,23-24,28-29,31-40H,9-10H2

> <INCHI_KEY>
PRXFJZAFWLXJLQ-UHFFFAOYSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.525

> <EXACT_MASS>
594.137340897

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.83710011962803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
3.1172553976666655

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.532340978057006

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.573113919458942

> <JCHEM_PKA_STRONGEST_BASIC>
-5.384616884093682

> <JCHEM_POLAR_SURFACE_AREA>
229.98999999999995

> <JCHEM_REFRACTIVITY>
148.1822

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    2   14                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30   20                                                       
CONECT   32   28   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32                                                       
CONECT   41   18   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   14                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₁₃

Average Mass

594.5250 Da

Monoisotopic Mass

594.13734 Da

IUPAC Name

2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

InChI Identifier

InChI=1S/C30H26O13/c31-13-5-17(32)15-9-23(38)29(42-25(15)6-13)12-3-21(36)30(22(37)4-12)41-14-7-18(33)16-10-24(39)28(43-26(16)8-14)11-1-19(34)27(40)20(35)2-11/h1-8,23-24,28-29,31-40H,9-10H2

InChI Key

PRXFJZAFWLXJLQ-UHFFFAOYSA-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
Bridelia ferruginea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Epigallocatechins

Alternative Parents

Substituents

Epigallocatechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Diaryl ether
Benzopyran
1-benzopyran
Chromane
Pyrogallol derivative
Benzenetriol
Phenoxy compound
Resorcinol
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
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	2.43	ALOGPS
logP	3.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.57	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	229.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.18 m³·mol⁻¹	ChemAxon
Polarizability	57.84 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

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

Not Available

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-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0251213)

MOL for NP0251213 (2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D MOL for NP0251213 (2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D SDF for NP0251213 (2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D-SDF for NP0251213 (2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

PDB for NP0251213 (2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D PDB for NP0251213 (2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

SMILES for NP0251213 (2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

INCHI for NP0251213 (2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

Structure for NP0251213 (2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D Structure for NP0251213 (2-(4-{[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)