NP-MRD: Showing NP-Card for [(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (NP0210548)

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Record Information

Version

2.0

Created at

2022-09-05 08:24:49 UTC

Updated at

2022-09-05 08:24:49 UTC

NP-MRD ID

NP0210548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

Description

[(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is found in Myrsine seguinii.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210242D          

 40 42  0  0  1  0            999 V2000
    2.1999    3.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.8784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1182    1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    2.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1624   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -6.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9731   -6.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4580   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -7.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1291   -7.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -7.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1593   -8.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -9.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -7.0706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1528   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -9.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 19 39  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   10.0292    0.7426    2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    1.7128    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3064    0.6078   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1680    1.4218    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193    1.2680   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    1.0379   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -0.0479   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994   -1.0710   -2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -0.2607   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -1.3261   -2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8778    0.5657   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -0.4553   -0.1375 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.5623   -0.2961    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7952    1.9045   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5000    0.8566   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4961    0.1861   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    0.7862    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0307    3.1957   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 74  1  0
 37 75  1  0
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 39 77  1  1
 40 78  1  0
M  END


  Mrv1652309052210242D          

 40 42  0  0  1  0            999 V2000
    2.1999    3.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.8784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6875    2.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0032   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -7.0706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1528   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -9.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 19 39  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0210548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/CC[C@](C)(O)C=C)C(=O)OC[C@]1(O)CO[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OC2=CC=C(O)C=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O13/c1-4-26(3,34)11-5-6-15(2)23(33)36-13-27(35)14-37-25(22(27)32)40-21-20(31)19(30)18(12-28)39-24(21)38-17-9-7-16(29)8-10-17/h4,6-10,18-22,24-25,28-32,34-35H,1,5,11-14H2,2-3H3/b15-6+/t18-,19+,20+,21+,22+,24+,25+,26-,27+/m1/s1

> <INCHI_KEY>
UGWLQZKGUNBHIP-WBFSGXQZSA-N

> <FORMULA>
C27H38O13

> <MOLECULAR_WEIGHT>
570.588

> <EXACT_MASS>
570.231241284

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.35221139747606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4R,5S)-5-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

> <JCHEM_LOGP>
0.5585375290000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.796998488358438

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.817606824970348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2852987160796587

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
137.266

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5S)-5-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.107   6.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.076   4.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.552   3.506   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.087   3.030   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.017   3.982   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.028   2.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.997   0.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.473  -0.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.443  -1.712   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.936  -1.392   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.919  -3.176   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.425  -3.497   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.888  -4.321   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.364  -5.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.303  -5.786   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.104  -9.300   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.342 -10.546   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.285 -11.953   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.816 -12.114   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.722 -10.868   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.443 -13.520   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.974 -13.681   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.538 -14.766   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.164 -16.173   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.259 -17.419   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.006 -14.605   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.620 -13.198   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.152 -13.037   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.057 -14.283   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.431 -15.690   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.336 -16.936   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.867 -16.775   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.773 -18.021   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.494 -15.368   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.589 -14.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.377  -7.359   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   39                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   19   15   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₁₃

Average Mass

570.5880 Da

Monoisotopic Mass

570.23124 Da

IUPAC Name

[(3R,4R,5S)-5-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

Traditional Name

[(3R,4R,5S)-5-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

CAS Registry Number

Not Available

SMILES

C\C(=C/CC[C@](C)(O)C=C)C(=O)OC[C@]1(O)CO[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OC2=CC=C(O)C=C2)[C@@H]1O

InChI Identifier

InChI=1S/C27H38O13/c1-4-26(3,34)11-5-6-15(2)23(33)36-13-27(35)14-37-25(22(27)32)40-21-20(31)19(30)18(12-28)39-24(21)38-17-9-7-16(29)8-10-17/h4,6-10,18-22,24-25,28-32,34-35H,1,5,11-14H2,2-3H3/b15-6+/t18-,19+,20+,21+,22+,24+,25+,26-,27+/m1/s1

InChI Key

UGWLQZKGUNBHIP-WBFSGXQZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Myrsine seguinii	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	0.56	ChemAxon
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	137.27 m³·mol⁻¹	ChemAxon
Polarizability	57.35 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (NP0210548)

MOL for NP0210548 ([(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D MOL for NP0210548 ([(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D SDF for NP0210548 ([(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D-SDF for NP0210548 ([(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

PDB for NP0210548 ([(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D PDB for NP0210548 ([(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

SMILES for NP0210548 ([(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

INCHI for NP0210548 ([(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

Structure for NP0210548 ([(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)

3D Structure for NP0210548 ([(3r,4r,5s)-5-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e,6s)-6-hydroxy-2,6-dimethylocta-2,7-dienoate)