NP-MRD: Showing NP-Card for 2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0185195)

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Record Information

Version

2.0

Created at

2022-09-04 00:31:59 UTC

Updated at

2022-09-04 00:31:59 UTC

NP-MRD ID

NP0185195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate

Description

(1S)-1-(6-O-alpha-D-Galactopyranosyl-beta-D-glucopyranosyloxy)-6-oxo-7alpha-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic acid 4-hydroxyphenethyl ester belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. 2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate is found in Syringa reticulata. Based on a literature review very few articles have been published on (1S)-1-(6-O-alpha-D-Galactopyranosyl-beta-D-glucopyranosyloxy)-6-oxo-7alpha-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic acid 4-hydroxyphenethyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202322D          

 46 50  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  5  1  6  0  0  0
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 44 45  1  1  0  0  0
 22 46  1  0  0  0  0
 46  6  1  6  0  0  0
  2 46  1  0  0  0  0
M  END

     RDKit          3D

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    3.3357    1.0577    3.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.4839    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042202322D          

 46 50  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6391   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0681   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0681   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 26 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  1  0  0  0
 22 46  1  0  0  0  0
 46  6  1  6  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O16/c1-12-17(33)8-15-16(27(40)41-7-6-13-2-4-14(32)5-3-13)10-42-28(20(12)15)46-30-26(39)24(37)22(35)19(45-30)11-43-29-25(38)23(36)21(34)18(9-31)44-29/h2-5,10,12,15,18-26,28-32,34-39H,6-9,11H2,1H3/t12-,15+,18+,19+,20+,21-,22+,23-,24-,25+,26+,28-,29-,30-/m0/s1

> <INCHI_KEY>
QWZAGEWLUZBSJX-ZGKCRPRGSA-N

> <FORMULA>
C30H40O16

> <MOLECULAR_WEIGHT>
656.634

> <EXACT_MASS>
656.231635208

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.20193550832212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl (1S,4aS,7R,7aS)-7-methyl-6-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_LOGP>
-1.5128978556666688

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.909972237721263

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502035194396194

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
150.31100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl (1S,4aS,7R,7aS)-7-methyl-6-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.925   7.167   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.925   8.707   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.259   6.397   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.259   4.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.592  -5.153   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.926  -4.383   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.260  -5.153   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.593  -4.383   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.927  -5.153   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.927  -6.693   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.593  -2.843   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.927  -2.073   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.260  -2.073   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.260  -0.533   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.926  -2.843   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.592  -2.073   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20    7   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   44                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   26   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   24   45                                                  
CONECT   45   44                                                            
CONECT   46   22    6    2                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1S)-1-(6-O-a-D-Galactopyranosyl-b-D-glucopyranosyloxy)-6-oxo-7a-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylate 4-hydroxyphenethyl ester	Generator
(1S)-1-(6-O-a-D-Galactopyranosyl-b-D-glucopyranosyloxy)-6-oxo-7a-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic acid 4-hydroxyphenethyl ester	Generator
(1S)-1-(6-O-alpha-D-Galactopyranosyl-beta-D-glucopyranosyloxy)-6-oxo-7alpha-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylate 4-hydroxyphenethyl ester	Generator
(1S)-1-(6-O-Α-D-galactopyranosyl-β-D-glucopyranosyloxy)-6-oxo-7α-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylate 4-hydroxyphenethyl ester	Generator
(1S)-1-(6-O-Α-D-galactopyranosyl-β-D-glucopyranosyloxy)-6-oxo-7α-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic acid 4-hydroxyphenethyl ester	Generator

Chemical Formula

C₃₀H₄₀O₁₆

Average Mass

656.6340 Da

Monoisotopic Mass

656.23164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C30H40O16/c1-12-17(33)8-15-16(27(40)41-7-6-13-2-4-14(32)5-3-13)10-42-28(20(12)15)46-30-26(39)24(37)22(35)19(45-30)11-43-29-25(38)23(36)21(34)18(9-31)44-29/h2-5,10,12,15,18-26,28-32,34-39H,6-9,11H2,1H3/t12-,15+,18+,19+,20+,21-,22+,23-,24-,25+,26+,28-,29-,30-/m0/s1

InChI Key

QWZAGEWLUZBSJX-ZGKCRPRGSA-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
Syringa reticulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Disaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Tyrosol derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Aldehyde
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9214760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11039588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0185195)

MOL for NP0185195 (2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0185195 (2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0185195 (2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0185195 (2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0185195 (2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0185195 (2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0185195 (2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0185195 (2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0185195 (2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0185195 (2-(4-hydroxyphenyl)ethyl (1s,4as,7r,7as)-7-methyl-6-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)