NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0146951)

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Record Information

Version

2.0

Created at

2022-09-02 02:27:15 UTC

Updated at

2022-09-02 02:27:16 UTC

NP-MRD ID

NP0146951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

CHEMBL503412 belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Vitis vinifera. Based on a literature review very few articles have been published on CHEMBL503412.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204272D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022204272D          

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    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    2.8379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5990    2.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    3.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1089    3.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    4.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0049    5.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 16 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 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
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 12 39  2  0  0  0  0
  7 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0146951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC(=C2)[C@@H]2[C@H](OC3=CC=C(\C=C\C4=CC(O)=CC(O)=C4)C=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29+,30-,31+,32-,33-,34-/m1/s1

> <INCHI_KEY>
ZJIBDVBTKQSZQZ-REZQOROLSA-N

> <FORMULA>
C34H32O11

> <MOLECULAR_WEIGHT>
616.619

> <EXACT_MASS>
616.19446185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
63.11080104907641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.692426376666666

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.168653080341574

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.526905847234467

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437263446

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
162.1839

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.206  10.195   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.730   8.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.760   7.586   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.284   6.122   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.315   4.977   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.839   3.513   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.235   5.161   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.259   4.857   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.259   6.397   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.592   4.087   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.592   2.547   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.926   1.777   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.259   1.777   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.821   5.297   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.852   4.153   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.297   6.762   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.803   7.082   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.267   7.907   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.742   9.371   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   39                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19                                                       
CONECT   27   16   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   14   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   13   32                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   12    7                                                       
CONECT   40    5   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₂O₁₁

Average Mass

616.6190 Da

Monoisotopic Mass

616.19446 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{3-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{3-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC(=C2)[C@@H]2[C@H](OC3=CC=C(\C=C\C4=CC(O)=CC(O)=C4)C=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29+,30-,31+,32-,33-,34-/m1/s1

InChI Key

ZJIBDVBTKQSZQZ-REZQOROLSA-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
Vitis vinifera	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
Lignan glycoside
Stilbene glycoside
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
1-phenylcoumaran
Phenolic glycoside
Stilbene
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Coumaran
Benzofuran
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
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	3.14	ALOGPS
logP	3.69	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.18 m³·mol⁻¹	ChemAxon
Polarizability	63.11 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8921711

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10746383

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0146951)

MOL for NP0146951 ((2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0146951 ((2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0146951 ((2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0146951 ((2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0146951 ((2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0146951 ((2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0146951 ((2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0146951 ((2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0146951 ((2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0146951 ((2s,3r,4s,5s,6r)-2-{3-[(2s,3s)-5-[(1e)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)