NP-MRD: Showing NP-Card for Oenotherin (NP0046869)

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Record Information

Version

1.0

Created at

2022-03-17 20:30:51 UTC

Updated at

2022-03-17 20:30:52 UTC

NP-MRD ID

NP0046869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oenotherin

Description

Oenotherin is found in Oenothera tetraptera.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221072D          

169188  0  0  1  0            999 V2000
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M  END


  Mrv0541 02241221072D          

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   13.9744   -6.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3922   -6.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0457   -4.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7032   -4.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003   -2.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2481    0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8394    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9967    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5770    2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9822    3.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8072    3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2268    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217    1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0966    2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1808    3.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5338    3.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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134135  1  0  0  0  0
129135  1  0  0  0  0
135136  1  0  0  0  0
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165167  1  0  0  0  0
164168  1  0  0  0  0
163169  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)OC[C@H]1OC(O)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C5=C6C7C(=CC(=O)C(O)(O)[C@@]7(O)O5)C(=O)O[C@@H]5[C@@H](COC(=O)C6=C4)OC(O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C(O)=C2C(=C4)C(=O)O[C@H]1[C@@H]3OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]5OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C102H72O67/c103-31-1-19(2-32(104)55(31)115)86(133)163-80-76-45(16-151-89(136)22-7-37(109)58(118)66(126)49(22)50-23(92(139)160-76)8-38(110)59(119)67(50)127)157-98(145)83(80)166-95(142)28-9-39(111)60(120)70(130)73(28)154-42-12-24-51(68(128)63(42)123)52-25-13-43(64(124)69(52)129)155-74-29(10-40(112)61(121)71(74)131)96(143)168-85-82(165-88(135)21-5-35(107)57(117)36(108)6-21)78-47(159-100(85)147)18-153-91(138)26-14-44(65(125)79-53(26)54-27(94(141)162-78)15-48(114)101(148,149)102(54,150)169-79)156-75-30(11-41(113)62(122)72(75)132)97(144)167-84-81(164-87(134)20-3-33(105)56(116)34(106)4-20)77(161-93(25)140)46(158-99(84)146)17-152-90(24)137/h1-15,45-47,54,76-78,80-85,98-100,103-113,115-132,145-150H,16-18H2/t45-,46-,47-,54?,76-,77-,78-,80+,81+,82+,83-,84-,85-,98?,99?,100?,102+/m1/s1

> <INCHI_KEY>
RDGXVBJDIDOODN-DKGFRMGKSA-N

> <FORMULA>
C102H72O67

> <MOLECULAR_WEIGHT>
2369.6229

> <EXACT_MASS>
2368.222681978

> <JCHEM_ACCEPTOR_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
208.55986181516087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
35

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11S,12R,15R)-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(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12S,13R,14R,25S,39R,42R,59R,60S)-4,5,6,24,24,25,28,32,33,34,40,49,50,53,54,65-hexadecahydroxy-9,17,23,37,45,57,62-heptaoxo-12,60-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,41,44,58,63,64-undecaoxadodecacyclo[37.15.6.2¹¹,¹⁴.2¹³,²¹.1¹⁸,²⁹.0³,⁸.0¹⁹,²⁷.0²⁰,²⁵.0³¹,³⁶.0⁴²,⁵⁹.0⁴⁶,⁵¹.0⁵²,⁵⁶]pentahexaconta-1(54),3,5,7,18(61),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
6.194183288666668

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
20

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
5.668342508796736

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.149093423836133

> <JCHEM_PKA_STRONGEST_BASIC>
-5.594437894953287

> <JCHEM_POLAR_SURFACE_AREA>
1105.3300000000008

> <JCHEM_REFRACTIVITY>
526.4398999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,12R,15R)-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(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12S,13R,14R,25S,39R,42R,59R,60S)-4,5,6,24,24,25,28,32,33,34,40,49,50,53,54,65-hexadecahydroxy-9,17,23,37,45,57,62-heptaoxo-12,60-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,41,44,58,63,64-undecaoxadodecacyclo[37.15.6.2¹¹,¹⁴.2¹³,²¹.1¹⁸,²⁹.0³,⁸.0¹⁹,²⁷.0²⁰,²⁵.0³¹,³⁶.0⁴²,⁵⁹.0⁴⁶,⁵¹.0⁵²,⁵⁶]pentahexaconta-1(54),3,5,7,18(61),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      18.274  -3.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.628  -2.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.196  -1.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.774  -1.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.752  -2.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.100  -3.779   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.576  -3.980   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.040  -5.020   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      24.264  -2.865   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      25.195  -4.138   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      26.256  -2.946   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.371  -5.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.783  -5.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.021  -6.007   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.845  -7.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.826  -7.961   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.196  -7.233   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.324  -8.306   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      24.900  -9.050   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.506 -10.477   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.516 -11.684   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.099 -11.842   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.367 -10.178   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.325  -8.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.564 -11.805   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.486 -12.707   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      20.513 -12.618   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.386 -12.601   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.372 -13.744   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.896 -12.113   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.193 -10.275   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.810 -10.348   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.665  -9.051   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.019 -11.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.007 -12.879   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.335 -13.659   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.674 -12.900   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.686 -11.360   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.359 -10.580   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      23.829 -10.277   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.920 -14.388   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.215 -15.253   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      22.573 -16.077   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.936 -15.360   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.238 -16.183   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.177 -17.721   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.814 -18.438   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.512 -17.615   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.257 -18.541   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.219 -17.377   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      20.979 -20.058   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      19.490 -20.537   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.238 -22.056   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.796 -22.597   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.607 -21.619   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.077 -21.440   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.694 -22.116   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.895 -23.433   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.510 -22.666   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      12.935 -24.972   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.400 -25.086   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.730 -26.473   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.596 -27.746   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.132 -27.632   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.802 -26.246   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.219 -26.848   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.684 -28.293   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.667 -29.478   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.185 -29.219   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.720 -27.775   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      16.736 -26.590   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      17.874 -25.551   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      19.234 -26.333   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      18.269 -24.063   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      18.245 -30.378   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      15.398 -31.041   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      13.013 -28.865   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      13.878 -29.234   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      10.656 -29.023   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       9.160 -26.510   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      16.858 -20.100   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      18.300 -19.559   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      17.776 -18.026   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      20.575 -22.951   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      21.027 -24.456   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      19.971 -25.577   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      22.526 -24.810   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      23.582 -23.689   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      25.080 -24.043   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      25.523 -25.518   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      24.468 -26.639   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      22.969 -26.285   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      24.910 -28.114   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      27.022 -25.872   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      26.136 -22.922   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      26.473 -18.716   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      26.797 -15.700   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      25.417 -14.630   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      15.836 -13.899   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      15.041 -12.535   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      15.661 -11.053   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      17.419 -11.270   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      17.424  -9.336   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      16.903  -7.753   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      15.477  -7.031   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      18.199  -6.726   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      17.780  -5.244   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      18.854  -4.140   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      20.346  -4.518   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      20.765  -6.000   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      19.692  -7.104   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0      21.891  -7.116   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      21.043  -2.926   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      18.244  -2.440   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      14.322  -9.785   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      13.023  -8.521   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      12.036  -9.753   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0      11.787  -7.207   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      10.546  -8.119   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       9.136  -7.500   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       8.967  -5.970   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      10.207  -5.058   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      11.618  -5.676   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0      11.408  -4.109   0.000  0.00  0.00           O+0
HETATM  125  C   UNK     0      11.889  -2.584   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      11.432  -1.077   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      12.460   0.122   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      14.001  -0.171   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      14.798   1.245   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      16.366   1.668   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      16.705   3.203   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0      15.607   4.297   0.000  0.00  0.00           C+0
HETATM  133  O   UNK     0      16.393   5.674   0.000  0.00  0.00           O+0
HETATM  134  C   UNK     0      14.114   3.882   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0      13.698   2.369   0.000  0.00  0.00           C+0
HETATM  136  O   UNK     0      12.289   1.681   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      12.073   2.531   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      13.553   5.432   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0      12.901   5.000   0.000  0.00  0.00           O+0
HETATM  140  C   UNK     0      17.805   0.905   0.000  0.00  0.00           C+0
HETATM  141  O   UNK     0      18.650   2.187   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0      19.121  -0.027   0.000  0.00  0.00           O+0
HETATM  143  C   UNK     0      14.481  -1.695   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0      13.422  -2.838   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0      15.669  -2.742   0.000  0.00  0.00           C+0
HETATM  146  O   UNK     0      16.324  -1.340   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0      16.751  -3.861   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0       9.852  -0.672   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0       9.182  -3.772   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0       7.382  -5.563   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0       7.829  -8.469   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0      13.497 -13.074   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0      26.086 -12.254   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0      26.865 -11.417   0.000  0.00  0.00           O+0
HETATM  155  O   UNK     0      28.085  -9.100   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0      29.313  -8.279   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0      29.494  -5.293   0.000  0.00  0.00           O+0
HETATM  158  O   UNK     0      22.863   0.093   0.000  0.00  0.00           O+0
HETATM  159  C   UNK     0      22.100   1.493   0.000  0.00  0.00           C+0
HETATM  160  O   UNK     0      20.591   2.090   0.000  0.00  0.00           O+0
HETATM  161  C   UNK     0      22.394   3.076   0.000  0.00  0.00           C+0
HETATM  162  C   UNK     0      21.610   4.402   0.000  0.00  0.00           C+0
HETATM  163  C   UNK     0      22.367   5.744   0.000  0.00  0.00           C+0
HETATM  164  C   UNK     0      23.907   5.759   0.000  0.00  0.00           C+0
HETATM  165  C   UNK     0      24.690   4.433   0.000  0.00  0.00           C+0
HETATM  166  C   UNK     0      23.934   3.092   0.000  0.00  0.00           C+0
HETATM  167  O   UNK     0      26.314   4.311   0.000  0.00  0.00           O+0
HETATM  168  O   UNK     0      24.604   7.234   0.000  0.00  0.00           O+0
HETATM  169  O   UNK     0      21.530   7.139   0.000  0.00  0.00           O+0
CONECT    1    2  147                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4  142                                                  
CONECT    4    3    5  158                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15  157                                                  
CONECT   15   14   16  156                                                  
CONECT   16   15   17  155                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21  154                                                  
CONECT   21   20   22  153                                                  
CONECT   22   21   23   39                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29  102                                                  
CONECT   29   28   30   99                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34   22                                                  
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   98                                                  
CONECT   45   44   46   97                                                  
CONECT   46   45   47   96                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   82                                                  
CONECT   53   52   54   84                                                  
CONECT   54   53   55   74                                                  
CONECT   55   54   56   81                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   80                                                  
CONECT   63   62   64   79                                                  
CONECT   64   63   65   78                                                  
CONECT   65   64   60   66                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   77                                                  
CONECT   68   67   69   76                                                  
CONECT   69   68   70   75                                                  
CONECT   70   69   71                                                       
CONECT   71   70   66   72                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   54                                                       
CONECT   75   69                                                            
CONECT   76   68                                                            
CONECT   77   67                                                            
CONECT   78   64                                                            
CONECT   79   63                                                            
CONECT   80   62                                                            
CONECT   81   55   82                                                       
CONECT   82   81   52   83                                                  
CONECT   83   82                                                            
CONECT   84   53   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88   92                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   95                                                  
CONECT   90   89   91   94                                                  
CONECT   91   90   92   93                                                  
CONECT   92   91   87                                                       
CONECT   93   91                                                            
CONECT   94   90                                                            
CONECT   95   89                                                            
CONECT   96   46                                                            
CONECT   97   45                                                            
CONECT   98   44                                                            
CONECT   99   29  100                                                       
CONECT  100   99  101  152                                                  
CONECT  101  100  102  115                                                  
CONECT  102  101   28  103                                                  
CONECT  103  102  104                                                       
CONECT  104  103  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104  107  111                                                  
CONECT  107  106  108                                                       
CONECT  108  107  109  114                                                  
CONECT  109  108  110  113                                                  
CONECT  110  109  111  112                                                  
CONECT  111  110  106                                                       
CONECT  112  110                                                            
CONECT  113  109                                                            
CONECT  114  108                                                            
CONECT  115  101  116                                                       
CONECT  116  115  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116  119  123                                                  
CONECT  119  118  120                                                       
CONECT  120  119  121  151                                                  
CONECT  121  120  122  150                                                  
CONECT  122  121  123  149                                                  
CONECT  123  122  118  124                                                  
CONECT  124  123  125                                                       
CONECT  125  124  126  144                                                  
CONECT  126  125  127  148                                                  
CONECT  127  126  128  136                                                  
CONECT  128  127  129  143                                                  
CONECT  129  128  130  135                                                  
CONECT  130  129  131  140                                                  
CONECT  131  130  132                                                       
CONECT  132  131  133  134                                                  
CONECT  133  132                                                            
CONECT  134  132  135  138  139                                             
CONECT  135  134  129  136  137                                             
CONECT  136  135  127                                                       
CONECT  137  135                                                            
CONECT  138  134                                                            
CONECT  139  134                                                            
CONECT  140  130  141  142                                                  
CONECT  141  140                                                            
CONECT  142  140    3                                                       
CONECT  143  128  144  145                                                  
CONECT  144  143  125                                                       
CONECT  145  143  146  147                                                  
CONECT  146  145                                                            
CONECT  147  145    1                                                       
CONECT  148  126                                                            
CONECT  149  122                                                            
CONECT  150  121                                                            
CONECT  151  120                                                            
CONECT  152  100                                                            
CONECT  153   21                                                            
CONECT  154   20                                                            
CONECT  155   16                                                            
CONECT  156   15                                                            
CONECT  157   14                                                            
CONECT  158    4  159                                                       
CONECT  159  158  160  161                                                  
CONECT  160  159                                                            
CONECT  161  159  162  166                                                  
CONECT  162  161  163                                                       
CONECT  163  162  164  169                                                  
CONECT  164  163  165  168                                                  
CONECT  165  164  166  167                                                  
CONECT  166  165  161                                                       
CONECT  167  165                                                            
CONECT  168  164                                                            
CONECT  169  163                                                            
MASTER        0    0    0    0    0    0    0    0  169    0  376    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀₂H₇₂O₆₇

Average Mass

2369.6229 Da

Monoisotopic Mass

2368.22268 Da

IUPAC Name

(10R,11S,12R,15R)-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(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12S,13R,14R,25S,39R,42R,59R,60S)-4,5,6,24,24,25,28,32,33,34,40,49,50,53,54,65-hexadecahydroxy-9,17,23,37,45,57,62-heptaoxo-12,60-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,41,44,58,63,64-undecaoxadodecacyclo[37.15.6.2¹¹,¹⁴.2¹³,²¹.1¹⁸,²⁹.0³,⁸.0¹⁹,²⁷.0²⁰,²⁵.0³¹,³⁶.0⁴²,⁵⁹.0⁴⁶,⁵¹.0⁵²,⁵⁶]pentahexaconta-1(54),3,5,7,18(61),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)OC[C@H]1OC(O)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C5=C6C7C(=CC(=O)C(O)(O)[C@@]7(O)O5)C(=O)O[C@@H]5[C@@H](COC(=O)C6=C4)OC(O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C(O)=C2C(=C4)C(=O)O[C@H]1[C@@H]3OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]5OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C102H72O67/c103-31-1-19(2-32(104)55(31)115)86(133)163-80-76-45(16-151-89(136)22-7-37(109)58(118)66(126)49(22)50-23(92(139)160-76)8-38(110)59(119)67(50)127)157-98(145)83(80)166-95(142)28-9-39(111)60(120)70(130)73(28)154-42-12-24-51(68(128)63(42)123)52-25-13-43(64(124)69(52)129)155-74-29(10-40(112)61(121)71(74)131)96(143)168-85-82(165-88(135)21-5-35(107)57(117)36(108)6-21)78-47(159-100(85)147)18-153-91(138)26-14-44(65(125)79-53(26)54-27(94(141)162-78)15-48(114)101(148,149)102(54,150)169-79)156-75-30(11-41(113)62(122)72(75)132)97(144)167-84-81(164-87(134)20-3-33(105)56(116)34(106)4-20)77(161-93(25)140)46(158-99(84)146)17-152-90(24)137/h1-15,45-47,54,76-78,80-85,98-100,103-113,115-132,145-150H,16-18H2/t45-,46-,47-,54?,76-,77-,78-,80+,81+,82+,83-,84-,85-,98?,99?,100?,102+/m1/s1

InChI Key

RDGXVBJDIDOODN-DKGFRMGKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Oenothera biennis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Oenothera tetraptera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Hemiacetal
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.8	ALOGPS
logP	6.19	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	5.15	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	52	ChemAxon
Hydrogen Donor Count	35	ChemAxon
Polar Surface Area	1105.33 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	526.44 m³·mol⁻¹	ChemAxon
Polarizability	208.56 Å³	ChemAxon
Number of Rings	20	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB006297

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

16133867

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Oenotherin (NP0046869)

MOL for NP0046869 (Oenotherin)

3D MOL for NP0046869 (Oenotherin)

3D SDF for NP0046869 (Oenotherin)

3D-SDF for NP0046869 (Oenotherin)

PDB for NP0046869 (Oenotherin)

3D PDB for NP0046869 (Oenotherin)

SMILES for NP0046869 (Oenotherin)

INCHI for NP0046869 (Oenotherin)

Structure for NP0046869 (Oenotherin)

3D Structure for NP0046869 (Oenotherin)