NP-MRD: Showing NP-Card for 2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0279040)

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Record Information

Version

2.0

Created at

2022-09-09 04:17:04 UTC

Updated at

2022-09-09 04:17:04 UTC

NP-MRD ID

NP0279040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol

Description

2-(3,4-Dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-1-yl})-3,4-dihydro-2H-1-benzopyran-3,5,7-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. 2-(3,4-Dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-1-yl})-3,4-dihydro-2H-1-benzopyran-3,5,7-triol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523142D          

 45 51  0  0  0  0            999 V2000
    5.4868    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443    4.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.9246    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2102    1.3646    0.0000 C   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
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9246    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4970   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.3646    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 34 35  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 38 45  1  0  0  0  0
M  END

     RDKit          3D

 97103  0  0  0  0  0  0  0  0999 V2000
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    4.3757    0.5610   -1.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8872   -1.6741   -0.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7760   -0.7016   -0.8534 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4008    1.2863    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 27 78  1  0
M  END


  Mrv1533004171523142D          

 45 51  0  0  0  0            999 V2000
    5.4868    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443    4.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.9246    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    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
    6.2102    1.3646    0.0000 C   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
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.3646    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  2  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 38 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C1C(N(C)CC2C)C1=C(O)C2=C(OC(C(O)C2)C2=CC=C(O)C(O)=C2)C(C2C3C(C)CCC3C(C)CN2C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H52N2O6/c1-17-7-10-22-19(3)15-38(5)32(28(17)22)30-34(43)24-14-27(42)36(21-9-12-25(40)26(41)13-21)45-37(24)31(35(30)44)33-29-18(2)8-11-23(29)20(4)16-39(33)6/h9,12-13,17-20,22-23,27-29,32-33,36,40-44H,7-8,10-11,14-16H2,1-6H3

> <INCHI_KEY>
DSKQOOJRLGQDOK-UHFFFAOYSA-N

> <FORMULA>
C37H52N2O6

> <MOLECULAR_WEIGHT>
620.831

> <EXACT_MASS>
620.382537402

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.69871630936034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-1-yl})-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.7860680761656242

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.326612958772602

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.372761667158518

> <JCHEM_PKA_STRONGEST_BASIC>
11.211014210325208

> <JCHEM_POLAR_SURFACE_AREA>
116.86000000000001

> <JCHEM_REFRACTIVITY>
176.38789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.242   7.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.736   7.428   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.109   8.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.578   8.674   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   7.167   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   7.167   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.857   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.258   4.087   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.259   4.857   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.259   6.397   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.592   4.087   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.926   4.857   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.260   4.087   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.593   4.857   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.260   2.547   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.926   1.777   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.592   2.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.259   1.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.460  -0.057   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.984   1.408   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.555  -1.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.460  -2.549   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.592  -0.533   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.926   0.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.591   1.777   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.593   1.777   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.593   0.237   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.927  -0.533   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.261   0.237   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.594  -0.533   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.261   1.777   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.594   2.547   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.927   2.547   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11    2    5                                                  
CONECT   13   11   14   36                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   24   35                                                  
CONECT   35   34                                                            
CONECT   36   23   13   37                                                  
CONECT   37   36                                                            
CONECT   38   20   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   38                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₂N₂O₆

Average Mass

620.8310 Da

Monoisotopic Mass

620.38254 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-1-yl})-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

CC1CCC2C1C(N(C)CC2C)C1=C(O)C2=C(OC(C(O)C2)C2=CC=C(O)C(O)=C2)C(C2C3C(C)CCC3C(C)CN2C)=C1O

InChI Identifier

InChI=1S/C37H52N2O6/c1-17-7-10-22-19(3)15-38(5)32(28(17)22)30-34(43)24-14-27(42)36(21-9-12-25(40)26(41)13-21)45-37(24)31(35(30)44)33-29-18(2)8-11-23(29)20(4)16-39(33)6/h9,12-13,17-20,22-23,27-29,32-33,36,40-44H,7-8,10-11,14-16H2,1-6H3

InChI Key

DSKQOOJRLGQDOK-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

Not Available

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
8-prenylated flavan
6-prenylated flavan
3'-hydroxyflavonoid
Hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Benzopyran
1-benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Piperidine
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Polyol
Ether
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
Organonitrogen compound
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	4.17	ALOGPS
logP	3.79	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.37	ChemAxon
pKa (Strongest Basic)	11.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	116.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	176.39 m³·mol⁻¹	ChemAxon
Polarizability	70.7 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

73808884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0279040)

MOL for NP0279040 (2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D MOL for NP0279040 (2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D SDF for NP0279040 (2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D-SDF for NP0279040 (2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

PDB for NP0279040 (2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D PDB for NP0279040 (2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

SMILES for NP0279040 (2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

INCHI for NP0279040 (2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

Structure for NP0279040 (2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D Structure for NP0279040 (2-(3,4-dihydroxyphenyl)-6,8-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-1-yl})-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)