Np mrd loader

Showing NP-Card for Nuzhenide (NP0046877)

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Record Information
Version2.0
Created at2022-03-17 20:31:00 UTC
Updated at2022-03-17 20:31:00 UTC
NP-MRD IDNP0046877
Secondary Accession NumbersNone
Natural Product Identification
Common NameNuzhenide
Description Nuzhenide is found in Fraxinus americana, Fraxinus angustifolia, Fraxinus excelsior, Fraxinus excelsior L. , Ligustrum japonicum, Ligustrum lucidum , Ligustrum sinense, Syringa reticulata and Syringa vulgaris.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046877 (Nuzhenide)


  Mrv1533007131513442D          

 61 64  0  0  1  0            999 V2000
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8605    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7171    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  3  2  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  1  0  0  0
 20 13  1  1  0  0  0
 21 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 18  1  0  0  0  0
 29 16  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 11  1  0  0  0  0
 33 15  1  0  0  0  0
 34 21  2  0  0  0  0
 22 35  1  6  0  0  0
 23 36  1  6  0  0  0
 24 37  1  6  0  0  0
 25 38  1  6  0  0  0
 26 39  1  6  0  0  0
 27 40  1  6  0  0  0
 41 28  2  0  0  0  0
 42  2  1  0  0  0  0
 42 28  1  0  0  0  0
 43  9  1  0  0  0  0
 30 43  1  1  0  0  0
 44 13  1  0  0  0  0
 44 21  1  0  0  0  0
 45 12  1  0  0  0  0
 45 29  1  0  0  0  0
 46 19  1  0  0  0  0
 46 31  1  0  0  0  0
 47 20  1  0  0  0  0
 47 30  1  0  0  0  0
 29 48  1  6  0  0  0
 31 48  1  1  0  0  0
 49  3  1  0  0  0  0
 50 17  1  0  0  0  0
 19 51  1  6  0  0  0
 20 52  1  6  0  0  0
 22 53  1  1  0  0  0
 23 54  1  1  0  0  0
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 25 56  1  6  0  0  0
 26 57  1  1  0  0  0
 27 58  1  1  0  0  0
 29 59  1  1  0  0  0
 30 60  1  6  0  0  0
 31 61  1  6  0  0  0
M  END
Download

3D MOL for NP0046877 (Nuzhenide)

Download
3D SDF for NP0046877 (Nuzhenide)

  Mrv1533007131513442D          

 61 64  0  0  1  0            999 V2000
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  3  2  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  1  0  0  0
 20 13  1  1  0  0  0
 21 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
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 29 16  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 11  1  0  0  0  0
 33 15  1  0  0  0  0
 34 21  2  0  0  0  0
 22 35  1  6  0  0  0
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 25 38  1  6  0  0  0
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 41 28  2  0  0  0  0
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 30 43  1  1  0  0  0
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 44 21  1  0  0  0  0
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 45 29  1  0  0  0  0
 46 19  1  0  0  0  0
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 47 30  1  0  0  0  0
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 31 48  1  1  0  0  0
 49  3  1  0  0  0  0
 50 17  1  0  0  0  0
 19 51  1  6  0  0  0
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 22 53  1  1  0  0  0
 23 54  1  1  0  0  0
 24 55  1  6  0  0  0
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 29 59  1  1  0  0  0
 30 60  1  6  0  0  0
 31 61  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C1/[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC=C(C(=O)OC)C1([H])CC(=O)OC[C@@]1([H])O[C@@]([H])(OCCC2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1

> <INCHI_KEY>
STKUCSFEBXPTAY-YTECAPLWSA-N

> <FORMULA>
C31H42O17

> <MOLECULAR_WEIGHT>
686.66

> <EXACT_MASS>
686.242199892

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.70565926303352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3E)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.3559945683333368

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.914442704751

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.193796877130323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
260.5899999999999

> <JCHEM_REFRACTIVITY>
158.65060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5E,6S)-5-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046877 (Nuzhenide)
Download
PDB for NP0046877 (Nuzhenide)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -22.673   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -22.673   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -24.006   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -24.006   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -21.339   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -11.805   4.781   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -20.005   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -18.672   1.540   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0     -17.338  -0.770   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0     -13.337   3.080   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0     -22.673   5.390   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.336   0.770   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0     -24.006   3.080   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -21.339   3.080   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.668   0.770   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0     -22.673   0.770   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0     -17.338   0.770   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0     -20.005   0.770   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   42                                                            
CONECT    3    1   16   49                                                  
CONECT    4    6   14                                                       
CONECT    5    7   14                                                       
CONECT    6    4   15                                                       
CONECT    7    5   15                                                       
CONECT    8    9   14                                                       
CONECT    9    8   43                                                       
CONECT   10   17   21                                                       
CONECT   11   19   32                                                       
CONECT   12   18   45                                                       
CONECT   13   20   44                                                       
CONECT   14    4    5    8                                                  
CONECT   15    6    7   33                                                  
CONECT   16    3   17   29                                                  
CONECT   17   10   16   18   50                                             
CONECT   18   12   17   28                                                  
CONECT   19   11   22   46   51                                             
CONECT   20   13   23   47   52                                             
CONECT   21   10   34   44                                                  
CONECT   22   19   24   35   53                                             
CONECT   23   20   25   36   54                                             
CONECT   24   22   27   37   55                                             
CONECT   25   23   26   38   56                                             
CONECT   26   25   30   39   57                                             
CONECT   27   24   31   40   58                                             
CONECT   28   18   41   42                                                  
CONECT   29   16   45   48   59                                             
CONECT   30   26   43   47   60                                             
CONECT   31   27   46   48   61                                             
CONECT   32   11                                                            
CONECT   33   15                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42    2   28                                                       
CONECT   43    9   30                                                       
CONECT   44   13   21                                                       
CONECT   45   12   29                                                       
CONECT   46   19   31                                                       
CONECT   47   20   30                                                       
CONECT   48   29   31                                                       
CONECT   49    3                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

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3D PDB for NP0046877 (Nuzhenide)
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SMILES for NP0046877 (Nuzhenide)
[H]\C(C)=C1/[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC=C(C(=O)OC)C1([H])CC(=O)OC[C@@]1([H])O[C@@]([H])(OCCC2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
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INCHI for NP0046877 (Nuzhenide)
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1
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View in JSmol
Synonyms
ValueSource
NuezhenideMeSH
SpecnuezhenideMeSH
Chemical FormulaC31H42O17
Average Mass686.6600 Da
Monoisotopic Mass686.24220 Da
IUPAC Namemethyl (2S,3E)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
Traditional Namemethyl (5E,6S)-5-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C1/[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC=C(C(=O)OC)C1([H])CC(=O)OC[C@@]1([H])O[C@@]([H])(OCCC2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1
InChI KeySTKUCSFEBXPTAY-YTECAPLWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Fraxinus americanaPlant
Fraxinus angustifoliaLOTUS Database
Fraxinus excelsiorLOTUS Database
Fraxinus excelsior L.Plant
Ligustrum japonicumLOTUS Database
Ligustrum lucidumPlant
Ligustrum sinenseLOTUS Database
Olea europaeaFooDB
Syringa reticulataLOTUS Database
Syringa vulgarisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]Octane moiety.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassCinchona alkaloids  
Sub ClassNot Available
Direct ParentCinchona alkaloids  
Alternative Parents
Substituents
  • Cinchonan-skeleton
    • 

  • 4-quinolinemethanol
    • 

  • Quinoline
    • 

  • Quinuclidine
    • 

  • Aralkylamine
    • 

  • Piperidine
    • 

  • Pyridine
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • 1,2-aminoalcohol
    • 

  • Secondary alcohol
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Alcohol
    • 

  • Aromatic alcohol
    • 

  • 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
logP-0.55ALOGPS
logP-1.4ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)10.19ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area260.59 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity158.65 m³·mol⁻¹ChemAxon
Polarizability66.71 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006321  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6440999  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available