NP-MRD: Showing NP-Card for 3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol (NP0150937)

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Record Information

Version

2.0

Created at

2022-09-02 07:10:38 UTC

Updated at

2022-09-02 07:10:38 UTC

NP-MRD ID

NP0150937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol

Description

3',7-Bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol 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. 3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol is found in Crataegus pinnatifida. 3',7-Bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261503012D          

 63 71  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9165    2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    5.7158    3.3000    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 27 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 14 45  1  0  0  0  0
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 45 52  1  0  0  0  0
 10 53  2  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
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 57 58  1  0  0  0  0
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 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 56 63  1  0  0  0  0
M  END

     RDKit          3D

105113  0  0  0  0  0  0  0  0999 V2000
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   -5.1878    2.0605    3.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    2.3667    3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6522   -0.6131   -0.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261503012D          

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M  END
> <DATABASE_ID>
NP0150937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(O)C=C(O)C(C3C(O)C(CC4=C3C(O)=CC(O)=C4C3C(O)C(OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2CC1C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H42O16/c48-20-10-34(57)42-38(11-20)63-47(19-3-6-28(51)33(56)9-19)46(62)44(42)41-25-13-22(18-2-5-27(50)32(55)8-18)45(61)43(40(25)36(59)16-37(41)60)39-24-12-21(17-1-4-26(49)31(54)7-17)29(52)14-23(24)30(53)15-35(39)58/h1-11,15-16,21-22,29,43-62H,12-14H2

> <INCHI_KEY>
CTZLCEHILIFOLT-UHFFFAOYSA-N

> <FORMULA>
C47H42O16

> <MOLECULAR_WEIGHT>
862.837

> <EXACT_MASS>
862.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
86.73357656680756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-5-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
5.492762996

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.157021213288727

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.728767136950188

> <JCHEM_PKA_STRONGEST_BASIC>
-5.212732473405542

> <JCHEM_POLAR_SURFACE_AREA>
312.68

> <JCHEM_REFRACTIVITY>
226.41669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-5-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.577   0.294   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.672   9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      24.006   9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.244   4.914   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.670  13.090   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   53                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   24   29                                                  
CONECT   37   27   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37                                                       
CONECT   45   14   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45                                                       
CONECT   53   10    4   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54    2   56                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   56                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₄₂O₁₆

Average Mass

862.8370 Da

Monoisotopic Mass

862.24729 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-4-[7-(3,4-dihydroxyphenyl)-5-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C(C3C(O)C(CC4=C3C(O)=CC(O)=C4C3C(O)C(OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2CC1C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C47H42O16/c48-20-10-34(57)42-38(11-20)63-47(19-3-6-28(51)33(56)9-19)46(62)44(42)41-25-13-22(18-2-5-27(50)32(55)8-18)45(61)43(40(25)36(59)16-37(41)60)39-24-12-21(17-1-4-26(49)31(54)7-17)29(52)14-23(24)30(53)15-35(39)58/h1-11,15-16,21-22,29,43-62H,12-14H2

InChI Key

CTZLCEHILIFOLT-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
Crataegus pinnatifida	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
Prenylated neoflavonoid
Linear 1,7-diphenylheptane skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Phenylnaphthalene
Chromane
Benzopyran
1-benzopyran
Tetralin
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	3.21	ALOGPS
logP	5.49	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	312.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	226.42 m³·mol⁻¹	ChemAxon
Polarizability	86.73 Å³	ChemAxon
Number of Rings	9	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 3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol (NP0150937)

MOL for NP0150937 (3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol)

3D MOL for NP0150937 (3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol)

3D SDF for NP0150937 (3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol)

3D-SDF for NP0150937 (3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol)

PDB for NP0150937 (3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol)

3D PDB for NP0150937 (3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol)

SMILES for NP0150937 (3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol)

INCHI for NP0150937 (3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol)

Structure for NP0150937 (3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol)

3D Structure for NP0150937 (3',7-bis(3,4-dihydroxyphenyl)-5'-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-1',2',3',4',5,6,7,8-octahydro-[1,1'-binaphthalene]-2,2',4,6,6',8'-hexol)