Np mrd loader

Showing NP-Card for epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+ (NP0027719)

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Record Information
Version2.0
Created at2021-06-19 19:47:47 UTC
Updated at2021-06-29 23:53:59 UTC
NP-MRD IDNP0027719
Secondary Accession NumbersNone
Natural Product Identification
Common Nameepicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+
Provided ByJEOL DatabaseJEOL Logo
Description epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+ is found in Aesculus hippocastanum , peanut skin, Pavetta owariensis and Vaccinium vitis-idaea . epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+ was first documented in 2004 (Lou, H., et al.). Based on a literature review very few articles have been published on (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0027719 (epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+)


  Mrv1652306192121473D          

132144  0  0  0  0            999 V2000
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 66120  1  0  0  0  0
 83130  1  0  0  0  0
 23 95  1  0  0  0  0
M  END
Download

3D MOL for NP0027719 (epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+)

     RDKit          3D

132144  0  0  0  0  0  0  0  0999 V2000
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 23 95  1  0
M  END
Download

3D SDF for NP0027719 (epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+)


  Mrv1652306192121473D          

132144  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0027719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C([H])C(O[H])=C5C(O[C@]([H])(C6=C([H])C(O[H])=C(O[H])C([H])=C6[H])[C@]([H])(O[H])[C@@]5([H])C5=C(O[H])C([H])=C(O[H])C6=C5O[C@]([H])(C5=C([H])C([H])=C(O[H])C(O[H])=C5[H])[C@@]([H])(O[H])[C@]6([H])C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])=C4[C@]2([H])[C@@]3([H])O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-15-39(76)53(80-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49+,50-,51+,52-,53-,54-,55-,59-,60+/m1/s1

> <INCHI_KEY>
ZFOZLANYTWCMKZ-AOFYYDTDSA-N

> <FORMULA>
C60H48O24

> <MOLECULAR_WEIGHT>
1153.02

> <EXACT_MASS>
1152.253552426

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
111.13118449149096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
6.231808093333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.980662983903699

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.583323695828069

> <JCHEM_PKA_STRONGEST_BASIC>
-5.217533055266256

> <JCHEM_POLAR_SURFACE_AREA>
430.5200000000001

> <JCHEM_REFRACTIVITY>
289.21290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0027719 (epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+)

     RDKit          3D

132144  0  0  0  0  0  0  0  0999 V2000
   -6.0779   -3.4374   -5.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -2.9344   -4.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -1.9793   -5.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -1.4434   -3.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -0.4828   -4.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -1.8558   -2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -2.8107   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5955   -3.2367   -1.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -2.7854   -0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4980   -4.2120    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8080   -4.8106    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.7987   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -1.9288   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -2.2041   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -1.3139   -1.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3952   -1.3137   -0.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5921   -0.3016   -2.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5427    0.9342   -3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.1136   -4.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4699    3.3235   -4.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    4.5213   -5.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0027719 (epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -6.078  -3.437  -5.933  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.460  -2.934  -4.826  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.469  -1.979  -5.016  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.818  -1.443  -3.907  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.866  -0.483  -4.077  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.139  -1.856  -2.607  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.151  -2.811  -2.443  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.812  -3.351  -3.547  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.596  -3.237  -1.222  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.865  -2.785  -0.061  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.798  -2.894   1.159  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.262  -2.869   2.466  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.085  -2.933   3.595  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.458  -3.021   3.425  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.316  -3.084   4.487  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.005  -3.044   2.146  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.360  -3.127   1.987  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.195  -2.979   1.018  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.775  -3.701   0.207  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.528  -3.349  -0.231  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.498  -4.212   0.133  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.194  -3.939  -0.272  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.808  -4.811   0.055  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.110  -2.799  -1.029  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.937  -1.929  -1.370  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.263  -2.204  -0.989  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.423  -1.314  -1.386  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.395  -1.314  -0.204  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.442  -0.340  -0.388  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.749  -0.808  -2.130  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.592  -0.302  -2.203  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.543   0.934  -3.094  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.360   1.114  -4.222  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.325   2.304  -4.959  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.470   3.324  -4.567  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.429   4.521  -5.225  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.364   3.153  -3.469  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.207   4.159  -3.090  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.336   1.976  -2.736  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.551  -1.432  -2.610  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.160  -1.992  -3.888  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.521  -2.551  -1.541  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.609  -2.342  -0.478  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.861  -2.956  -0.663  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.088  -3.671  -1.808  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.882  -2.852   0.279  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.679  -2.078   1.415  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.668  -1.992   2.360  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.477  -1.385   1.615  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.437  -1.566   0.688  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.234  -0.943   0.882  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.845  -0.874   2.261  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.555  -0.266   2.328  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.968   0.733   1.423  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.248   1.289   1.496  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.114   0.856   2.490  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.399   1.314   2.577  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.707  -0.103   3.412  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.575  -0.516   4.384  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.442  -0.670   3.339  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.833  -0.034   3.086  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.569  -0.212   4.496  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.299  -0.452   2.798  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.226   0.775   2.757  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.313   0.874   3.642  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.681  -0.163   4.454  0.00  0.00           O+0
HETATM   67  C   UNK     0       6.106   2.014   3.717  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.839   3.082   2.873  0.00  0.00           C+0
HETATM   69  O   UNK     0       6.603   4.213   2.934  0.00  0.00           O+0
HETATM   70  C   UNK     0       4.797   3.022   1.944  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.016   1.853   1.865  0.00  0.00           C+0
HETATM   72  O   UNK     0       3.010   1.700   0.936  0.00  0.00           O+0
HETATM   73  C   UNK     0       2.932   2.681  -0.128  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.808   2.302  -1.330  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.537   1.097  -1.369  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.298   0.733  -2.486  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.334   1.579  -3.583  0.00  0.00           C+0
HETATM   78  O   UNK     0       6.050   1.278  -4.709  0.00  0.00           O+0
HETATM   79  C   UNK     0       4.617   2.769  -3.571  0.00  0.00           C+0
HETATM   80  O   UNK     0       4.645   3.587  -4.667  0.00  0.00           O+0
HETATM   81  C   UNK     0       3.852   3.129  -2.467  0.00  0.00           C+0
HETATM   82  C   UNK     0       3.120   4.093   0.470  0.00  0.00           C+0
HETATM   83  O   UNK     0       2.852   5.154  -0.442  0.00  0.00           O+0
HETATM   84  C   UNK     0       4.523   4.197   1.047  0.00  0.00           C+0
HETATM   85  H   UNK     0      -6.729  -4.102  -5.651  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.222  -1.664  -6.024  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.756  -0.286  -5.021  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.594  -4.087  -3.390  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.185  -2.793   2.615  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.632  -2.906   4.581  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.784  -3.050   5.301  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.708  -3.156   2.900  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.665  -2.993   0.039  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.733  -5.095   0.719  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.429  -5.552   0.554  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.108  -0.278  -1.556  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.861  -1.012   0.699  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.052  -0.694  -1.061  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.881   0.083  -1.221  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.056   0.341  -4.541  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.986   2.417  -5.812  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.208   4.556  -5.807  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.033   4.871  -3.736  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.996   1.871  -1.879  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.572  -1.059  -2.743  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.186  -2.071  -3.861  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.756  -3.483  -2.075  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.857  -4.251  -1.684  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.826  -3.360   0.116  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.444  -2.489   2.042  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.778  -1.899   2.656  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.289   1.082   0.648  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.548   2.044   0.775  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.653   1.642   1.693  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.374   0.028   4.228  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.146  -1.415   4.073  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.662   1.030   2.886  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.126   0.432   4.969  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.578  -1.061   3.669  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.608  -0.974   3.907  0.00  0.00           H+0
HETATM  121  H   UNK     0       6.927   2.043   4.427  0.00  0.00           H+0
HETATM  122  H   UNK     0       7.281   4.098   3.622  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.901   2.617  -0.500  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.517   0.414  -0.525  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.838  -0.207  -2.475  0.00  0.00           H+0
HETATM  126  H   UNK     0       6.446   0.398  -4.583  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.269   3.143  -5.275  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.276   4.049  -2.515  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.397   4.204   1.291  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.005   5.993   0.029  0.00  0.00           H+0
HETATM  131  H   UNK     0       5.275   4.243   0.250  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.600   5.138   1.605  0.00  0.00           H+0
CONECT    1    2   85                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   86                                                  
CONECT    4    5    3    6                                                  
CONECT    5    4   87                                                       
CONECT    6    4    7   27                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7    2   88                                                  
CONECT    9   10    7                                                       
CONECT   10    9   11   19   28                                             
CONECT   11   10   12   18                                                  
CONECT   12   11   13   89                                                  
CONECT   13   12   14   90                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   91                                                       
CONECT   16   14   18   17                                                  
CONECT   17   16   92                                                       
CONECT   18   16   11   93                                                  
CONECT   19   10   20                                                       
CONECT   20   21   26   19                                                  
CONECT   21   22   20   94                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   95                                                       
CONECT   24   25   42   22                                                  
CONECT   25   24   26   30                                                  
CONECT   26   27   25   20                                                  
CONECT   27   26    6   28   96                                             
CONECT   28   29   27   10   97                                             
CONECT   29   28   98                                                       
CONECT   30   25   31                                                       
CONECT   31   30   40   32   99                                             
CONECT   32   33   31   39                                                  
CONECT   33   34   32  100                                                  
CONECT   34   35   33  101                                                  
CONECT   35   37   34   36                                                  
CONECT   36   35  102                                                       
CONECT   37   39   35   38                                                  
CONECT   38   37  103                                                       
CONECT   39   37   32  104                                                  
CONECT   40   31   42   41  105                                             
CONECT   41   40  106                                                       
CONECT   42   24   40   43  107                                             
CONECT   43   42   50   44                                                  
CONECT   44   43   46   45                                                  
CONECT   45   44  108                                                       
CONECT   46   47   44  109                                                  
CONECT   47   46   49   48                                                  
CONECT   48   47  110                                                       
CONECT   49   47   50   63                                                  
CONECT   50   43   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   61   51   53  111                                             
CONECT   53   52   54   60                                                  
CONECT   54   53   55  112                                                  
CONECT   55   54   56  113                                                  
CONECT   56   55   58   57                                                  
CONECT   57   56  114                                                       
CONECT   58   56   60   59                                                  
CONECT   59   58  115                                                       
CONECT   60   58   53  116                                                  
CONECT   61   63   52   62  117                                             
CONECT   62   61  118                                                       
CONECT   63   49   61   64  119                                             
CONECT   64   65   71   63                                                  
CONECT   65   67   64   66                                                  
CONECT   66   65  120                                                       
CONECT   67   65   68  121                                                  
CONECT   68   67   70   69                                                  
CONECT   69   68  122                                                       
CONECT   70   71   68   84                                                  
CONECT   71   70   64   72                                                  
CONECT   72   73   71                                                       
CONECT   73   82   72   74  123                                             
CONECT   74   73   81   75                                                  
CONECT   75   76   74  124                                                  
CONECT   76   77   75  125                                                  
CONECT   77   79   76   78                                                  
CONECT   78   77  126                                                       
CONECT   79   81   77   80                                                  
CONECT   80   79  127                                                       
CONECT   81   74   79  128                                                  
CONECT   82   84   73   83  129                                             
CONECT   83   82  130                                                       
CONECT   84   82   70  131  132                                             
CONECT   85    1                                                            
CONECT   86    3                                                            
CONECT   87    5                                                            
CONECT   88    8                                                            
CONECT   89   12                                                            
CONECT   90   13                                                            
CONECT   91   15                                                            
CONECT   92   17                                                            
CONECT   93   18                                                            
CONECT   94   21                                                            
CONECT   95   23                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   31                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   36                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   48                                                            
CONECT  111   52                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   57                                                            
CONECT  115   59                                                            
CONECT  116   60                                                            
CONECT  117   61                                                            
CONECT  118   62                                                            
CONECT  119   63                                                            
CONECT  120   66                                                            
CONECT  121   67                                                            
CONECT  122   69                                                            
CONECT  123   73                                                            
CONECT  124   75                                                            
CONECT  125   76                                                            
CONECT  126   78                                                            
CONECT  127   80                                                            
CONECT  128   81                                                            
CONECT  129   82                                                            
CONECT  130   83                                                            
CONECT  131   84                                                            
CONECT  132   84                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  288    0
END
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3D PDB for NP0027719 (epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+)

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SMILES for NP0027719 (epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+)
[H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C([H])C(O[H])=C5C(O[C@]([H])(C6=C([H])C(O[H])=C(O[H])C([H])=C6[H])[C@]([H])(O[H])[C@@]5([H])C5=C(O[H])C([H])=C(O[H])C6=C5O[C@]([H])(C5=C([H])C([H])=C(O[H])C(O[H])=C5[H])[C@@]([H])(O[H])[C@]6([H])C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])=C4[C@]2([H])[C@@]3([H])O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C1[H]
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INCHI for NP0027719 (epicatechin-(2beta-O-7,4beta-8)-epicatechin-(4beta-8)-catechin-(4alpha-8)+)
InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-15-39(76)53(80-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49+,50-,51+,52-,53-,54-,55-,59-,60+/m1/s1
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SynonymsNot Available
Chemical FormulaC60H48O24
Average Mass1153.0200 Da
Monoisotopic Mass1152.25355 Da
IUPAC Name(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
Traditional Name(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C([H])C(O[H])=C5C(O[C@]([H])(C6=C([H])C(O[H])=C(O[H])C([H])=C6[H])[C@]([H])(O[H])[C@@]5([H])C5=C(O[H])C([H])=C(O[H])C6=C5O[C@]([H])(C5=C([H])C([H])=C(O[H])C(O[H])=C5[H])[C@@]([H])(O[H])[C@]6([H])C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])=C4[C@]2([H])[C@@]3([H])O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C1[H]
InChI Identifier
InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-15-39(76)53(80-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49+,50-,51+,52-,53-,54-,55-,59-,60+/m1/s1
InChI KeyZFOZLANYTWCMKZ-AOFYYDTDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aesculus hippocastanumPlant
Arachis hypogaeaJEOL database
    • Lou, H., et al, Phytochemistry 64, 2391 (2004)
Pavetta owariensisPlant
Vaccinium vitis-idaeaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassBiflavonoids and polyflavonoids  
Direct ParentBiflavonoids and polyflavonoids  
Alternative Parents
Substituents
  • C-type proanthocyanidin
    • 

  • B-type proanthocyanidin
    • 

  • A-type proanthocyanidin
    • 

  • Bi- and polyflavonoid skeleton
    • 

  • Proanthocyanidin
    • 

  • Catechin
    • 

  • Pyranoflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • Flavan-3-ol
    • 

  • 3-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavan
    • 

  • Pyranochromene
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Ketal
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.18ALOGPS
logP6.23ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.58ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area430.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity289.21 m³·mol⁻¹ChemAxon
Polarizability111.13 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17330325  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16201928  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Lou, H., et al. (2004). Lou, H., et al, Phytochemistry 64, 2391 (2004). Phytochem..