NP-MRD: Showing NP-Card for 2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 (NP0241619)

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Record Information

Version

2.0

Created at

2022-09-07 01:44:54 UTC

Updated at

2022-09-07 01:44:54 UTC

NP-MRD ID

NP0241619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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

2-(4-Hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 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 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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. 2-(4-Hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161508512D          

 46 50  0  0  0  0            999 V2000
    0.8838    0.7541    0.0000 C   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  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 O   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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 33 34  2  0  0  0  0
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 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161508512D          

 46 50  0  0  0  0            999 V2000
    0.8838    0.7541    0.0000 C   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
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    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    7.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    7.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.6646    0.0000 O   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
    5.4957    2.6021    0.0000 O   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
    5.4957    0.9521    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
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  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
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC1=O)C(=COC2OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)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

> <INCHI_KEY>
QWZAGEWLUZBSJX-UHFFFAOYSA-N

> <FORMULA>
C30H40O16

> <MOLECULAR_WEIGHT>
656.634

> <EXACT_MASS>
656.231635208

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.84147184692785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.5128978556666688

> <ALOGPS_LOGS>
-2.23

> <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>
150.31099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.258   4.087   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.925   7.167   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.925   8.707   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.591   9.477   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.591  11.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  11.787   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.258  13.327   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.925  11.787   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.925  13.327   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.259  11.017   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.592  11.787   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.259   9.477   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.592   8.707   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.259   4.857   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.259   1.777   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.590  -5.153   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.258  -5.153   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.592  -5.153   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.926  -4.383   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.592  -6.693   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.259  -7.463   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    6   27                                                  
CONECT   27   26                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30    3   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32    2   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
2-(4-Hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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-carboxylic acid	Generator

Chemical Formula

C₃₀H₄₀O₁₆

Average Mass

656.6340 Da

Monoisotopic Mass

656.23164 Da

IUPAC Name

2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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

Traditional Name

2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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

CAS Registry Number

Not Available

SMILES

CC1C2C(CC1=O)C(=COC2OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)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

InChI Key

QWZAGEWLUZBSJX-UHFFFAOYSA-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
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
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
logP	-0.74	ALOGPS
logP	-1.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	150.31 m³·mol⁻¹	ChemAxon
Polarizability	65.84 Å³	ChemAxon
Number of Rings	5	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

Not Available

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

Not Available

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 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 (NP0241619)

MOL for NP0241619 (2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 NP0241619 (2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 NP0241619 (2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 NP0241619 (2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 NP0241619 (2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 NP0241619 (2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 NP0241619 (2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 NP0241619 (2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 NP0241619 (2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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 NP0241619 (2-(4-hydroxyphenyl)ethyl 7-methyl-6-oxo-1-{[3,4,5-trihydroxy-6-({[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)