NP-MRD: Showing NP-Card for (1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate (NP0156739)

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Record Information

Version

2.0

Created at

2022-09-02 13:59:27 UTC

Updated at

2022-09-02 13:59:27 UTC

NP-MRD ID

NP0156739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate

Description

[[(1S)-1,4aalpha,5,6,7,7aalpha-Hexahydro-7alpha-hydroxy-7-methyl-5alpha-[[(2E,4E)-3-methyl-5-[(1R)-1beta,2alpha,4beta-trihydroxy-1,3,3-trimethylcyclohexan-2-yl]-1-oxo-2,4-pentadienyl]oxy]cyclopenta[c]pyran]-1-yl]beta-D-glucopyranoside 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. (1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate is found in Rehmannia glutinosa. Based on a literature review very few articles have been published on [[(1S)-1,4aalpha,5,6,7,7aalpha-Hexahydro-7alpha-hydroxy-7-methyl-5alpha-[[(2E,4E)-3-methyl-5-[(1R)-1beta,2alpha,4beta-trihydroxy-1,3,3-trimethylcyclohexan-2-yl]-1-oxo-2,4-pentadienyl]oxy]cyclopenta[c]pyran]-1-yl]beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215592D          

 43 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022215592D          

 43 46  0  0  1  0            999 V2000
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6714   -5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -5.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -4.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -5.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -6.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0000   -6.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -6.1101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2261   -6.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -5.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    0.4243    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  2  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  2  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  2  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
    3.3523    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  1  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  2  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  1  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  1  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  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  1  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 26 23  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  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  6  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  6  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  1  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 42  1  1  0  0  0
 26 43  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156739

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O13/c1-15(6-10-30(39)27(2,3)19(32)7-9-29(30,5)38)12-20(33)41-17-13-28(4,37)21-16(17)8-11-40-25(21)43-26-24(36)23(35)22(34)18(14-31)42-26/h6,8,10-12,16-19,21-26,31-32,34-39H,7,9,13-14H2,1-5H3/b10-6+,15-12+/t16-,17+,18+,19-,21+,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1

> <INCHI_KEY>
XAYXKOKRFVFDAF-CFWMCNMYSA-N

> <FORMULA>
C30H46O13

> <MOLECULAR_WEIGHT>
614.685

> <EXACT_MASS>
614.293841541

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.09694409096224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-1.1082350846666658

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.770364016799018

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.116379095241584

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968342822151767

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
151.19750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.869  -4.974   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.284  -8.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.760 -10.192   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.120  -9.469   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.235 -10.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.289  -8.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.271 -10.086   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.342 -11.834   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.867 -12.049   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.606 -13.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.131 -12.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.708 -11.406   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.155 -11.932   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.954 -10.500   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.887  -3.189   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.792   0.713   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.752   1.350   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.258   4.087   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.258   7.167   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.259   4.857   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.259   1.777   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   14                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   43                                                  
CONECT   27   26   28   40                                                  
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   27   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   26   21                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
[[(1S)-1,4Aalpha,5,6,7,7aalpha-hexahydro-7a-hydroxy-7-methyl-5a-[[(2E,4E)-3-methyl-5-[(1R)-1b,2a,4b-trihydroxy-1,3,3-trimethylcyclohexan-2-yl]-1-oxo-2,4-pentadienyl]oxy]cyclopenta[c]pyran]-1-yl]b-D-glucopyranoside	Generator
[[(1S)-1,4Aalpha,5,6,7,7aalpha-hexahydro-7α-hydroxy-7-methyl-5α-[[(2E,4E)-3-methyl-5-[(1R)-1β,2α,4β-trihydroxy-1,3,3-trimethylcyclohexan-2-yl]-1-oxo-2,4-pentadienyl]oxy]cyclopenta[c]pyran]-1-yl]β-D-glucopyranoside	Generator

Chemical Formula

C₃₀H₄₆O₁₃

Average Mass

614.6850 Da

Monoisotopic Mass

614.29384 Da

IUPAC Name

(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl (2E,4E)-3-methyl-5-[(1R,3S,6R)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate

Traditional Name

(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-5-yl (2E,4E)-3-methyl-5-[(1R,3S,6R)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate

CAS Registry Number

Not Available

SMILES

C\C(\C=C\[C@]1(O)[C@](C)(O)CC[C@H](O)C1(C)C)=C/C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H46O13/c1-15(6-10-30(39)27(2,3)19(32)7-9-29(30,5)38)12-20(33)41-17-13-28(4,37)21-16(17)8-11-40-25(21)43-26-24(36)23(35)22(34)18(14-31)42-26/h6,8,10-12,16-19,21-26,31-32,34-39H,7,9,13-14H2,1-5H3/b10-6+,15-12+/t16-,17+,18+,19-,21+,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1

InChI Key

XAYXKOKRFVFDAF-CFWMCNMYSA-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
Rehmannia glutinosa	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
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Cyclohexanol
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.27	ALOGPS
logP	-1.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.2 m³·mol⁻¹	ChemAxon
Polarizability	64.1 Å³	ChemAxon
Number of Rings	4	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

101603365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate (NP0156739)

MOL for NP0156739 ((1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate)

3D MOL for NP0156739 ((1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate)

3D SDF for NP0156739 ((1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate)

3D-SDF for NP0156739 ((1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate)

PDB for NP0156739 ((1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate)

3D PDB for NP0156739 ((1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate)

SMILES for NP0156739 ((1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate)

INCHI for NP0156739 ((1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate)

Structure for NP0156739 ((1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate)

3D Structure for NP0156739 ((1s,4ar,5r,7s,7as)-7-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl (2e,4e)-3-methyl-5-[(1r,3s,6r)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoate)