NP-MRD: Showing NP-Card for (4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate (NP0305730)

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Record Information

Version

2.0

Created at

2022-09-10 21:47:23 UTC

Updated at

2022-09-10 21:47:23 UTC

NP-MRD ID

NP0305730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate

Description

(4R,5S,14R)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-5-yl (3R)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate 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. (4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate is found in Phyllocladus trichomanoides. Based on a literature review very few articles have been published on (4R,5S,14R)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-5-yl (3R)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223472D          

 48 53  0  0  1  0            999 V2000
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309102223472D          

 48 53  0  0  1  0            999 V2000
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    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 39 46  1  0  0  0  0
 30 47  1  0  0  0  0
 18 47  1  0  0  0  0
 14 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H](CCC1=CC=C(O)C(O)=C1)CC(=O)O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(OC(=O)C[C@@H]1C1=CC=C(O)C(O)=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C35H32O13/c36-19(5-1-16-2-6-22(37)26(41)9-16)12-31(44)47-30-13-21-25(40)15-29-33(35(21)48-34(30)18-4-8-24(39)28(43)11-18)20(14-32(45)46-29)17-3-7-23(38)27(42)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2/t19-,20-,30+,34-/m1/s1

> <INCHI_KEY>
DMXDVZLRUVUDMI-QAZMFGCNSA-N

> <FORMULA>
C35H32O13

> <MOLECULAR_WEIGHT>
660.628

> <EXACT_MASS>
660.18429109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.31661327643174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,14R)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-5-yl (3R)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate

> <JCHEM_LOGP>
4.5965179203333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.993471072435892

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.49090917055777

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8037762285219126

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
168.1752

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,14R)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-5-yl (3R)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.104  -5.898   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.184  -5.898   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.564  -5.898   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.056   2.104   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.056   4.771   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.056   7.438   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.366   6.105   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.136   7.438   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.676   7.438   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.366   8.772   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.136  10.106   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.826   8.772   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.724   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    4   14   19                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   47                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22                                                       
CONECT   30   21   31   47                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   39                                                       
CONECT   47   30   18                                                       
CONECT   48   14    2                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(4R,5S,14R)-4,14-Bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0,]tetradeca-1(10),2(7),8-trien-5-yl (3R)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoic acid	Generator

Chemical Formula

C₃₅H₃₂O₁₃

Average Mass

660.6280 Da

Monoisotopic Mass

660.18429 Da

IUPAC Name

(4R,5S,14R)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-5-yl (3R)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate

Traditional Name

(4R,5S,14R)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-5-yl (3R)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate

CAS Registry Number

Not Available

SMILES

O[C@H](CCC1=CC=C(O)C(O)=C1)CC(=O)O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(OC(=O)C[C@@H]1C1=CC=C(O)C(O)=C1)C=C2O

InChI Identifier

InChI=1S/C35H32O13/c36-19(5-1-16-2-6-22(37)26(41)9-16)12-31(44)47-30-13-21-25(40)15-29-33(35(21)48-34(30)18-4-8-24(39)28(43)11-18)20(14-32(45)46-29)17-3-7-23(38)27(42)10-17/h2-4,6-11,15,19-20,30,34,36-43H,1,5,12-14H2/t19-,20-,30+,34-/m1/s1

InChI Key

DMXDVZLRUVUDMI-QAZMFGCNSA-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
Phyllocladus trichomanoides	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
Pyranoflavonoid
Linear 1,7-diphenylheptane skeleton
Pyranoneoflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Neoflavonoid skeleton
Neoflavan
Angular pyranocoumarin
Pyranocoumarin
Pyranochromene
3,4-dihydrocoumarin
1-benzopyran
Benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Beta-hydroxy acid
Alkyl aryl ether
Fatty acyl
Benzenoid
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.6	ChemAxon
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.18 m³·mol⁻¹	ChemAxon
Polarizability	64.32 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

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

13915677

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate (NP0305730)

MOL for NP0305730 ((4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate)

3D MOL for NP0305730 ((4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate)

3D SDF for NP0305730 ((4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate)

3D-SDF for NP0305730 ((4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate)

PDB for NP0305730 ((4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate)

3D PDB for NP0305730 ((4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate)

SMILES for NP0305730 ((4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate)

INCHI for NP0305730 ((4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate)

Structure for NP0305730 ((4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate)

3D Structure for NP0305730 ((4r,5s,14r)-4,14-bis(3,4-dihydroxyphenyl)-8-hydroxy-12-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-5-yl (3r)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate)