NP-MRD: Showing NP-Card for (2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0241390)

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Record Information

Version

2.0

Created at

2022-09-07 01:27:21 UTC

Updated at

2022-09-07 01:27:21 UTC

NP-MRD ID

NP0241390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol

Description

(2R)-3,4-Dihydro-2alpha-[5-(2-hydroxyethylthio)-3,4-dihydroxyphenyl]-2H-1-benzopyran-3alpha,5,7-triol belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. (2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol is found in Rhododendron mucronatum. Based on a literature review very few articles have been published on (2R)-3,4-Dihydro-2alpha-[5-(2-hydroxyethylthio)-3,4-dihydroxyphenyl]-2H-1-benzopyran-3alpha,5,7-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203272D          

 25 27  0  0  1  0            999 V2000
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 S   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5724   -1.2375    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
    2.8579   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  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
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  1  0  0  0
  7 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
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.2428    2.1816    0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    1.6048    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.1372    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -0.6253    1.5113 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -0.8233    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -1.2552    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -1.4734   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -1.9270    0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4545   -1.1875    1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -0.1765    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    0.3923    2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    1.3793    2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    1.9467    3.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662    1.8357    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317    1.2676    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    1.7380   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    0.2870    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -0.2979   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -1.7530   -0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1849   -2.5534   -2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -1.2523   -1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.8246   -2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -0.6024   -3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.6128   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.1889   -1.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202    1.5056    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    1.8603    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    2.0947    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    0.0120    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -0.3980    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -1.4340    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -3.0076    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    0.0317    3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    1.4962    4.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    2.6004    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    2.4613   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977    0.2551   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -0.3133   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -2.1108   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -2.4278   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -1.4078   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -0.7254   -4.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -0.0182   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 24  5  1  0
 19  8  1  0
 17 10  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
 21 41  1  0
 23 42  1  0
 25 43  1  0
  8 32  1  1
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  1
 20 40  1  0
M  END


  Mrv1652309072203272D          

 25 27  0  0  1  0            999 V2000
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 S   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5724   -1.2375    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
    2.8579   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  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
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  1  0  0  0
  7 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
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCSC1=CC(=CC(O)=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O7S/c18-1-2-25-15-4-8(3-12(21)16(15)23)17-13(22)7-10-11(20)5-9(19)6-14(10)24-17/h3-6,13,17-23H,1-2,7H2/t13-,17-/m1/s1

> <INCHI_KEY>
XIOKCUJHZVDLOT-CXAGYDPISA-N

> <FORMULA>
C17H18O7S

> <MOLECULAR_WEIGHT>
366.38

> <EXACT_MASS>
366.077324094

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47930750187535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_LOGP>
1.4735367173333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.594909298866924

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.94683026714569

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5939376750017793

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
93.2541

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -1.334   3.850   0.000  0.00  0.00           S+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   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+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      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    8   20                                                  
CONECT   20   19                                                            
CONECT   21    7   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    5   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
(2R)-3,4-Dihydro-2a-[5-(2-hydroxyethylthio)-3,4-dihydroxyphenyl]-2H-1-benzopyran-3a,5,7-triol	Generator
(2R)-3,4-Dihydro-2α-[5-(2-hydroxyethylthio)-3,4-dihydroxyphenyl]-2H-1-benzopyran-3α,5,7-triol	Generator

Chemical Formula

C₁₇H₁₈O₇S

Average Mass

366.3800 Da

Monoisotopic Mass

366.07732 Da

IUPAC Name

(2R,3R)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(2R,3R)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

OCCSC1=CC(=CC(O)=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O

InChI Identifier

InChI=1S/C17H18O7S/c18-1-2-25-15-4-8(3-12(21)16(15)23)17-13(22)7-10-11(20)5-9(19)6-14(10)24-17/h3-6,13,17-23H,1-2,7H2/t13-,17-/m1/s1

InChI Key

XIOKCUJHZVDLOT-CXAGYDPISA-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
Rhododendron mucronatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
1-benzopyran
Benzopyran
Chromane
Thiophenol ether
Catechol
Aryl thioether
Alkylarylthioether
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Polyol
Thioether
Sulfenyl compound
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organosulfur 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	1.47	ChemAxon
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.25 m³·mol⁻¹	ChemAxon
Polarizability	36.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

12115235

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0241390)

MOL for NP0241390 ((2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D MOL for NP0241390 ((2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D SDF for NP0241390 ((2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D-SDF for NP0241390 ((2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

PDB for NP0241390 ((2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D PDB for NP0241390 ((2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

SMILES for NP0241390 ((2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

INCHI for NP0241390 ((2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

Structure for NP0241390 ((2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D Structure for NP0241390 ((2r,3r)-2-{3,4-dihydroxy-5-[(2-hydroxyethyl)sulfanyl]phenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)