Np mrd loader

Showing NP-Card for Oenothein A (NP0046868)

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Record Information
Version1.0
Created at2022-03-17 20:30:50 UTC
Updated at2022-03-17 20:30:50 UTC
NP-MRD IDNP0046868
Secondary Accession NumbersNone
Natural Product Identification
Common NameOenothein A
Description Oenothein A is found in Oenothera erythrosepara and Oenothera tetraptera.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046868 (Oenothein A)


  Mrv0541 02241223352D          

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M  END
Download

3D MOL for NP0046868 (Oenothein A)

Download
3D SDF for NP0046868 (Oenothein A)

  Mrv0541 02241223352D          

168186  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0046868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C3OC4=C(O)C(O)=C(O)C(=C4)C(=O)OC4C(O)C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(OC7=C(O)C(O)=C(O)C=C7C(=O)OC7C(O)OC(COC2=O)C(OC(=O)C1=C3)C7OC(=O)C1=CC(O)=C(O)C(O)=C1)C=C6C(=O)OCC5OC4OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(137)164-84-81-47(17-152-91(140)22-7-37(109)59(118)68(127)49(22)50-24(95(144)161-81)9-39(111)60(119)69(50)128)157-100(149)86(84)166-98(147)30-11-41(113)63(122)76(135)79(30)156-45-13-26-53(72(131)66(45)125)54-27-14-42(64(123)73(54)132)154-43-15-28(55(114)74(133)67(43)126)97(146)163-83-77(136)80-46(159-102(83)168-90(139)21-5-35(107)58(117)36(108)6-21)16-151-92(141)25-12-44(65(124)71(130)52(25)51-23(94(143)160-80)8-38(110)61(120)70(51)129)155-78-29(10-40(112)62(121)75(78)134)99(148)167-87-85(165-89(138)20-3-33(105)57(116)34(106)4-20)82(162-96(27)145)48(158-101(87)150)18-153-93(26)142/h1-15,46-48,77,80-87,100-136,149-150H,16-18H2

> <INCHI_KEY>
VIYPHOKMSVCJRH-UHFFFAOYSA-N

> <FORMULA>
C102H72O66

> <MOLECULAR_WEIGHT>
2353.6235

> <EXACT_MASS>
2352.227767356

> <JCHEM_ACCEPTOR_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
204.88943176168561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
36

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-{[4,5,6,19,20,21,29,30,31,37,46,47,50,51,58,59,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis(3,4,5-trihydroxybenzoyloxy)-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.3¹³,²⁴.2²³,²⁶.1³,⁷.1¹⁰,¹⁴.0¹⁷,²².0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³]tetrahexaconta-1(51),3,5,7(64),17(22),18,20,23(59),24,26(58),28,30,32,43(48),44,46,49,52-octadecaen-45-yl]oxy}-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
8.181387654000002

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
19

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.145436948326084

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.5757908784948444

> <JCHEM_PKA_STRONGEST_BASIC>
-4.276147721861219

> <JCHEM_POLAR_SURFACE_AREA>
1099.260000000001

> <JCHEM_REFRACTIVITY>
528.7868999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-{[4,5,6,19,20,21,29,30,31,37,46,47,50,51,58,59,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis(3,4,5-trihydroxybenzoyloxy)-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.3¹³,²⁴.2²³,²⁶.1³,⁷.1¹⁰,¹⁴.0¹⁷,²².0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³]tetrahexaconta-1(51),3,5,7(64),17(22),18,20,23(59),24,26(58),28,30,32,43(48),44,46,49,52-octadecaen-45-yl]oxy}-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046868 (Oenothein A)
Download
PDB for NP0046868 (Oenothein A)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      17.021 -13.343   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.704 -11.975   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.072 -12.658   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.744 -13.343   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.744 -14.883   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.112 -15.567   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.481 -14.883   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.481 -13.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.626 -11.975   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.428 -11.290   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.744 -10.264   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.744  -8.896   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.178 -19.501   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.178 -17.962   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.376 -17.277   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.376 -15.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.178 -14.883   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.178 -11.803   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.376 -10.948   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.376  -9.579   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.178  -8.724   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.178  -7.185   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.440 -17.962   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.810 -17.277   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.810 -15.567   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.440 -14.883   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.440 -11.803   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.810 -10.948   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.810  -9.579   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.440  -8.724   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      19.072  19.501   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.072  17.961   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.876  17.276   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.876  15.737   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.072  14.882   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.072  11.803   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.876  11.118   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.876   9.578   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.072   8.723   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.072   7.184   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.072   5.644   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.876   4.960   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.876   3.420   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.072   2.565   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.072   1.026   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.810  17.961   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      20.442  17.276   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.442  15.737   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.810  14.882   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.810  11.803   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      20.442  11.118   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.442   9.578   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      21.810   8.723   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.810   2.565   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      20.442   3.420   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.442   4.960   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      21.810   5.644   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      15.651  10.434   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.507  11.803   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      15.138  12.658   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      13.599  11.460   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.402  12.144   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.889  10.948   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.349  10.948   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      10.349   9.408   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -15.993   6.841   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -15.993   5.131   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -18.731   8.382   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -17.705   6.841   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -18.389   5.644   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -19.928   5.644   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -20.442   4.447   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -21.810   7.013   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -20.442   6.841   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -19.757   8.210   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -20.783   9.065   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -18.560 -12.488   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -17.705 -14.028   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -18.389 -15.224   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -19.928 -15.224   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -20.442 -16.594   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -15.823 -15.738   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -15.823 -14.028   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      14.626  -9.409   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      15.481 -10.606   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      17.021 -10.606   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      17.021  -9.066   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      14.796  -5.816   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      18.731  -5.816   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -21.810 -13.856   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0     -20.270 -14.028   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -19.587 -12.658   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0     -20.783 -11.803   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       9.836  14.710   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       6.244  10.434   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       6.244  12.144   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       7.955  12.144   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       9.836  12.144   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      10.691  13.684   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      11.717  13.514   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      12.915  14.369   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      14.796  15.737   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      14.796  18.816   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -0.085  12.829   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0       1.454  12.144   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       1.454  10.434   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      -0.085   9.578   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0     -18.389  -0.172   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0     -17.363  -1.710   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0     -18.047  -2.908   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0     -19.587  -2.908   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0     -20.100  -4.277   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0     -15.652  -3.422   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0     -15.652  -1.710   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0       7.099   2.907   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0       7.783   1.709   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0       9.323   1.709   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0       9.323   3.249   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0      10.691   3.933   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      10.691   6.158   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0     -21.468  -1.539   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0     -20.100  -1.710   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0     -19.415  -0.342   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0     -20.612   0.512   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0       9.323  -1.026   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      10.178   0.342   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0      11.376  -0.342   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       5.046  -1.026   0.000  0.00  0.00           O+0
HETATM  129  C   UNK     0       5.046  -2.566   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0       6.415  -3.249   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0       7.783  -2.566   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0       7.783  -1.026   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0       7.099   0.342   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0       5.730   1.026   0.000  0.00  0.00           O+0
HETATM  135  C   UNK     0       5.046   2.052   0.000  0.00  0.00           C+0
HETATM  136  O   UNK     0       5.046   3.933   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      -0.085  -5.645   0.000  0.00  0.00           O+0
HETATM  138  C   UNK     0       1.113  -4.789   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0       1.113  -3.249   0.000  0.00  0.00           C+0
HETATM  140  O   UNK     0      -0.085  -2.566   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      -0.085   0.512   0.000  0.00  0.00           O+0
HETATM  142  C   UNK     0       1.113   1.367   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0       1.113   2.737   0.000  0.00  0.00           C+0
HETATM  144  O   UNK     0      -0.085   3.592   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0       2.481 -13.343   0.000  0.00  0.00           O+0
HETATM  146  C   UNK     0       2.481 -11.803   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0       3.849 -11.119   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0       3.849  -9.579   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0       2.481  -8.724   0.000  0.00  0.00           C+0
HETATM  150  O   UNK     0       2.481  -7.185   0.000  0.00  0.00           O+0
HETATM  151  C   UNK     0       2.481  -5.645   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0       3.849  -4.789   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0       3.849  -3.249   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0       2.481  -2.566   0.000  0.00  0.00           C+0
HETATM  155  C   UNK     0       2.481   0.512   0.000  0.00  0.00           C+0
HETATM  156  C   UNK     0       3.849   1.367   0.000  0.00  0.00           C+0
HETATM  157  C   UNK     0       3.849   2.737   0.000  0.00  0.00           C+0
HETATM  158  C   UNK     0       2.481   3.592   0.000  0.00  0.00           C+0
HETATM  159  O   UNK     0       2.652   6.158   0.000  0.00  0.00           O+0
HETATM  160  C   UNK     0       2.994   9.578   0.000  0.00  0.00           C+0
HETATM  161  C   UNK     0       4.534  10.434   0.000  0.00  0.00           C+0
HETATM  162  C   UNK     0       4.534  12.144   0.000  0.00  0.00           C+0
HETATM  163  C   UNK     0       2.994  13.342   0.000  0.00  0.00           C+0
HETATM  164  O   UNK     0       2.994  15.224   0.000  0.00  0.00           O+0
HETATM  165  O   UNK     0      -0.256 -11.803   0.000  0.00  0.00           O+0
HETATM  166  C   UNK     0       1.113 -11.119   0.000  0.00  0.00           C+0
HETATM  167  C   UNK     0       1.113  -9.579   0.000  0.00  0.00           C+0
HETATM  168  O   UNK     0      -0.256  -8.724   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3   86                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    1    7    9                                                  
CONECT    9    8   10   85                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16    5   15   17                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   28                                                  
CONECT   19   11   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   14   23   25                                                  
CONECT   25   17   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   18   27   29                                                  
CONECT   29   21   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   31   33   47                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35  102                                                  
CONECT   35   34   36   48                                                  
CONECT   36   35   37   51                                                  
CONECT   37   36   38   59                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   56                                                  
CONECT   42   41   43  119                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   55                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   32   46   48                                                  
CONECT   48   35   47   49                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   36   50   52                                                  
CONECT   52   39   51   53                                                  
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   44   54   56                                                  
CONECT   56   41   55   57                                                  
CONECT   57   56                                                            
CONECT   58   59                                                            
CONECT   59   37   58   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63  100                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   98                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   69                                                  
CONECT   67   66                                                            
CONECT   68   69   75                                                       
CONECT   69   66   68   70                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   74                                                  
CONECT   72   71                                                            
CONECT   73   74                                                            
CONECT   74   71   73   75                                                  
CONECT   75   68   74   76                                                  
CONECT   76   75                                                            
CONECT   77   78   92                                                       
CONECT   78   77   79   83                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   91                                                  
CONECT   81   80                                                            
CONECT   82   83                                                            
CONECT   83   78   82   84                                                  
CONECT   84   83   85                                                       
CONECT   85    9   84   86                                                  
CONECT   86    2   85   87                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89  148                                                  
CONECT   89   88                                                            
CONECT   90   91                                                            
CONECT   91   80   90   92                                                  
CONECT   92   77   91   93                                                  
CONECT   93   92                                                            
CONECT   94   99                                                            
CONECT   95   96                                                            
CONECT   96   95   97  162                                                  
CONECT   97   96   98                                                       
CONECT   98   64   97   99                                                  
CONECT   99   94   98  100                                                  
CONECT  100   62   99  101                                                  
CONECT  101  100  102                                                       
CONECT  102   34  101  103                                                  
CONECT  103  102                                                            
CONECT  104  105                                                            
CONECT  105  104  106  163                                                  
CONECT  106  105  107  160                                                  
CONECT  107  106                                                            
CONECT  108  109  123                                                       
CONECT  109  108  110  114                                                  
CONECT  110  109  111                                                       
CONECT  111  110  112  122                                                  
CONECT  112  111                                                            
CONECT  113  114                                                            
CONECT  114  109  113  115                                                  
CONECT  115  114  116                                                       
CONECT  116  115  117  133                                                  
CONECT  117  116  118  126                                                  
CONECT  118  117  119                                                       
CONECT  119   42  118  120                                                  
CONECT  120  119                                                            
CONECT  121  122                                                            
CONECT  122  111  121  123                                                  
CONECT  123  108  122  124                                                  
CONECT  124  123                                                            
CONECT  125  126  132                                                       
CONECT  126  117  125  127                                                  
CONECT  127  126                                                            
CONECT  128  129                                                            
CONECT  129  128  130  153                                                  
CONECT  130  129  131                                                       
CONECT  131  130  132                                                       
CONECT  132  125  131  133                                                  
CONECT  133  116  132  134                                                  
CONECT  134  133  135                                                       
CONECT  135  134  136  156                                                  
CONECT  136  135                                                            
CONECT  137  138                                                            
CONECT  138  137  139  151                                                  
CONECT  139  138  140  154                                                  
CONECT  140  139                                                            
CONECT  141  142                                                            
CONECT  142  141  143  155                                                  
CONECT  143  142  144  158                                                  
CONECT  144  143                                                            
CONECT  145  146                                                            
CONECT  146  145  147  166                                                  
CONECT  147  146  148                                                       
CONECT  148   88  147  149                                                  
CONECT  149  148  150  167                                                  
CONECT  150  149  151                                                       
CONECT  151  138  150  152                                                  
CONECT  152  151  153                                                       
CONECT  153  129  152  154                                                  
CONECT  154  139  153  155                                                  
CONECT  155  142  154  156                                                  
CONECT  156  135  155  157                                                  
CONECT  157  156  158                                                       
CONECT  158  143  157  159                                                  
CONECT  159  158  160                                                       
CONECT  160  106  159  161                                                  
CONECT  161  160  162                                                       
CONECT  162   96  161  163                                                  
CONECT  163  105  162  164                                                  
CONECT  164  163                                                            
CONECT  165  166                                                            
CONECT  166  146  165  167                                                  
CONECT  167  149  166  168                                                  
CONECT  168  167                                                            
MASTER        0    0    0    0    0    0    0    0  168    0  372    0
END

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3D PDB for NP0046868 (Oenothein A)
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SMILES for NP0046868 (Oenothein A)
OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C3OC4=C(O)C(O)=C(O)C(=C4)C(=O)OC4C(O)C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(OC7=C(O)C(O)=C(O)C=C7C(=O)OC7C(O)OC(COC2=O)C(OC(=O)C1=C3)C7OC(=O)C1=CC(O)=C(O)C(O)=C1)C=C6C(=O)OCC5OC4OC(=O)C1=CC(O)=C(O)C(O)=C1
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INCHI for NP0046868 (Oenothein A)
InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(137)164-84-81-47(17-152-91(140)22-7-37(109)59(118)68(127)49(22)50-24(95(144)161-81)9-39(111)60(119)69(50)128)157-100(149)86(84)166-98(147)30-11-41(113)63(122)76(135)79(30)156-45-13-26-53(72(131)66(45)125)54-27-14-42(64(123)73(54)132)154-43-15-28(55(114)74(133)67(43)126)97(146)163-83-77(136)80-46(159-102(83)168-90(139)21-5-35(107)58(117)36(108)6-21)16-151-92(141)25-12-44(65(124)71(130)52(25)51-23(94(143)160-80)8-38(110)61(120)70(51)129)155-78-29(10-40(112)62(121)75(78)134)99(148)167-87-85(165-89(138)20-3-33(105)57(116)34(106)4-20)82(162-96(27)145)48(158-101(87)150)18-153-93(26)142/h1-15,46-48,77,80-87,100-136,149-150H,16-18H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC102H72O66
Average Mass2353.6235 Da
Monoisotopic Mass2352.22777 Da
IUPAC Name3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-{[4,5,6,19,20,21,29,30,31,37,46,47,50,51,58,59,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis(3,4,5-trihydroxybenzoyloxy)-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.3¹³,²⁴.2²³,²⁶.1³,⁷.1¹⁰,¹⁴.0¹⁷,²².0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³]tetrahexaconta-1(51),3,5,7(64),17(22),18,20,23(59),24,26(58),28,30,32,43(48),44,46,49,52-octadecaen-45-yl]oxy}-3,4,5-trihydroxybenzoate
Traditional Name3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-{[4,5,6,19,20,21,29,30,31,37,46,47,50,51,58,59,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57-bis(3,4,5-trihydroxybenzoyloxy)-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.3¹³,²⁴.2²³,²⁶.1³,⁷.1¹⁰,¹⁴.0¹⁷,²².0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³]tetrahexaconta-1(51),3,5,7(64),17(22),18,20,23(59),24,26(58),28,30,32,43(48),44,46,49,52-octadecaen-45-yl]oxy}-3,4,5-trihydroxybenzoate
CAS Registry NumberNot Available
SMILES
OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C3OC4=C(O)C(O)=C(O)C(=C4)C(=O)OC4C(O)C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(OC7=C(O)C(O)=C(O)C=C7C(=O)OC7C(O)OC(COC2=O)C(OC(=O)C1=C3)C7OC(=O)C1=CC(O)=C(O)C(O)=C1)C=C6C(=O)OCC5OC4OC(=O)C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(137)164-84-81-47(17-152-91(140)22-7-37(109)59(118)68(127)49(22)50-24(95(144)161-81)9-39(111)60(119)69(50)128)157-100(149)86(84)166-98(147)30-11-41(113)63(122)76(135)79(30)156-45-13-26-53(72(131)66(45)125)54-27-14-42(64(123)73(54)132)154-43-15-28(55(114)74(133)67(43)126)97(146)163-83-77(136)80-46(159-102(83)168-90(139)21-5-35(107)58(117)36(108)6-21)16-151-92(141)25-12-44(65(124)71(130)52(25)51-23(94(143)160-80)8-38(110)61(120)70(51)129)155-78-29(10-40(112)62(121)75(78)134)99(148)167-87-85(165-89(138)20-3-33(105)57(116)34(106)4-20)82(162-96(27)145)48(158-101(87)150)18-153-93(26)142/h1-15,46-48,77,80-87,100-136,149-150H,16-18H2
InChI KeyVIYPHOKMSVCJRH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Oenothera biennisFooDB
Oenothera erythroseparaPlant
Oenothera tetrapteraPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassHydrolyzable tannins  
Direct ParentHydrolyzable tannins  
Alternative Parents
Substituents
  • Hydrolyzable tannin
    • 

  • Galloyl ester
    • 

  • Gallic acid or derivatives
    • 

  • Dihydroxybenzoic acid
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Diaryl ether
    • 

  • Benzoate ester
    • 

  • Benzenetriol
    • 

  • Benzoic acid or derivatives
    • 

  • Pyrogallol derivative
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Benzoyl
    • 

  • Catechol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Polyol
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP4.12ALOGPS
logP8.18ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.58ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count51ChemAxon
Hydrogen Donor Count36ChemAxon
Polar Surface Area1099.26 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity528.79 m³·mol⁻¹ChemAxon
Polarizability204.89 ųChemAxon
Number of Rings19ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006296  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available