NP-MRD: Showing NP-Card for (1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate (NP0177828)

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Record Information

Version

2.0

Created at

2022-09-03 15:43:25 UTC

Updated at

2022-09-03 15:43:25 UTC

NP-MRD ID

NP0177828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate

Description

(1R,4aS,5R,7R,7aS)-4a-hydroxy-7-methyl-1,5-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl (2E)-3-phenylprop-2-enoate 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. (1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate is found in Scrophularia ningpoensis. Based on a literature review very few articles have been published on (1R,4aS,5R,7R,7aS)-4a-hydroxy-7-methyl-1,5-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217432D          

 46 50  0  0  1  0            999 V2000
    0.4243   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 28  1  6  0  0  0
  2 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032217432D          

 46 50  0  0  1  0            999 V2000
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    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4743   -2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -2.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -3.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -5.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -5.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -6.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -5.6287    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
    1.1387   -0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.4841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8342   -0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3441    1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 O   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
    1.8371    0.5350    0.0000 O   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
    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  2  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  1  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  1  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
    5.4957   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  2  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  1  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  2  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  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 15 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  6  0  0  0
 33 46  1  0  0  0  0
 46 28  1  6  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]1(C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(O)C=CO[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O16/c1-29(46-18(33)8-7-14-5-3-2-4-6-14)11-17(44-26-23(38)21(36)19(34)15(12-31)42-26)30(40)9-10-41-28(25(29)30)45-27-24(39)22(37)20(35)16(13-32)43-27/h2-10,15-17,19-28,31-32,34-40H,11-13H2,1H3/b8-7+/t15-,16-,17+,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
WPZQAEXTOYWVAN-YWJWNSRYSA-N

> <FORMULA>
C30H40O16

> <MOLECULAR_WEIGHT>
656.634

> <EXACT_MASS>
656.231635208

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
64.05696462106285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aS,5R,7R,7aS)-4a-hydroxy-7-methyl-1,5-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
-2.832680054

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.34468662228533

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.865502294646017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084760235162

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
151.18490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,5R,7R,7aS)-4a-hydroxy-7-methyl-1,5-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.792  -3.319   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  O   UNK     0       2.752  -3.956   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.847  -5.201   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.315  -5.040   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.473  -6.608   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.568  -7.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.194  -9.261   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.726  -9.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.352 -10.829   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.447 -12.075   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.916 -11.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.289 -10.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.887   0.583   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.393   0.904   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.424  -0.241   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.948  -1.705   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.869   2.368   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.376   2.688   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.839   3.513   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.315   4.977   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.698   4.337   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.429   0.999   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.259  -2.843   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   14   46                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    2   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29   30   46                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
CONECT   46   33   28    2                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1R,4AS,5R,7R,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-7-yl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₀H₄₀O₁₆

Average Mass

656.6340 Da

Monoisotopic Mass

656.23164 Da

IUPAC Name

(1R,4aS,5R,7R,7aS)-4a-hydroxy-7-methyl-1,5-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,4aS,5R,7R,7aS)-4a-hydroxy-7-methyl-1,5-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

C[C@]1(C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(O)C=CO[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C30H40O16/c1-29(46-18(33)8-7-14-5-3-2-4-6-14)11-17(44-26-23(38)21(36)19(34)15(12-31)42-26)30(40)9-10-41-28(25(29)30)45-27-24(39)22(37)20(35)16(13-32)43-27/h2-10,15-17,19-28,31-32,34-40H,11-13H2,1H3/b8-7+/t15-,16-,17+,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1

InChI Key

WPZQAEXTOYWVAN-YWJWNSRYSA-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
Scrophularia ningpoensis	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
Cinnamic acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Styrene
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Primary alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
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	-2.8	ChemAxon
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	151.18 m³·mol⁻¹	ChemAxon
Polarizability	64.06 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

163186869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate (NP0177828)

MOL for NP0177828 ((1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0177828 ((1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0177828 ((1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0177828 ((1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0177828 ((1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0177828 ((1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0177828 ((1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0177828 ((1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0177828 ((1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0177828 ((1r,4as,5r,7r,7as)-4a-hydroxy-7-methyl-1,5-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e)-3-phenylprop-2-enoate)