NP-MRD: Showing NP-Card for (1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate (NP0179676)

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Record Information

Version

2.0

Created at

2022-09-03 17:54:01 UTC

Updated at

2022-09-03 17:54:01 UTC

NP-MRD ID

NP0179676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate

Description

Laciniatoside VI 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,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate is found in Dipsacus laciniatus. Based on a literature review very few articles have been published on Laciniatoside VI.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032219542D          

 43 46  0  0  1  0            999 V2000
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8212   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4087    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 41 20  1  6  0  0  0
 41 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032219542D          

 43 46  0  0  1  0            999 V2000
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   -1.4087    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   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
    0.6538   -0.6979    0.0000 C   0  0  1  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
    3.3523    1.3646    0.0000 O   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
    1.9233    2.1896    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
    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  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
    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  3  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  1  0  0  0
 28 41  1  0  0  0  0
 41 20  1  6  0  0  0
 41 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0179676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H]([C@@H]([C@@H](O)O1)C(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC)C(=C/C)\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O15/c1-5-12(8-29)13-7-18(37-3)42-26(36)20(13)25(35)40-16-6-14-15(24(34)38-4)10-39-27(19(14)11(16)2)43-28-23(33)22(32)21(31)17(9-30)41-28/h5,8,10-11,13-14,16-23,26-28,30-33,36H,6-7,9H2,1-4H3/b12-5-/t11-,13-,14+,16-,17+,18-,19+,20+,21+,22-,23+,26-,27-,28-/m0/s1

> <INCHI_KEY>
AZJNCPIRHFRIFV-MWBBRCRPSA-N

> <FORMULA>
C28H40O15

> <MOLECULAR_WEIGHT>
616.613

> <EXACT_MASS>
616.236720588

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.55390881776964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-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-6-yl (2S,3S,4R,6S)-2-hydroxy-6-methoxy-4-[(2E)-1-oxobut-2-en-2-yl]oxane-3-carboxylate

> <JCHEM_LOGP>
-1.042457257333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.346522381311392

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.692602756497765

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601512576

> <JCHEM_POLAR_SURFACE_AREA>
216.97

> <JCHEM_REFRACTIVITY>
142.08500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-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-6-yl (2S,3S,4R,6S)-2-hydroxy-6-methoxy-4-[(2E)-1-oxobut-2-en-2-yl]oxane-3-carboxylate

> <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      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.320  -3.970   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.940  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.250   0.031   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.020   1.365   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.940   1.365   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.630   2.698   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.320   1.365   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.590   4.087   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.259  -2.843   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    6   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   41                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   28   20   42                                                  
CONECT   42   41   18   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₁₅

Average Mass

616.6130 Da

Monoisotopic Mass

616.23672 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H]([C@@H]([C@@H](O)O1)C(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC)C(=C/C)\C=O

InChI Identifier

InChI=1S/C28H40O15/c1-5-12(8-29)13-7-18(37-3)42-26(36)20(13)25(35)40-16-6-14-15(24(34)38-4)10-39-27(19(14)11(16)2)43-28-23(33)22(32)21(31)17(9-30)41-28/h5,8,10-11,13-14,16-23,26-28,30-33,36H,6-7,9H2,1-4H3/b12-5-/t11-,13-,14+,16-,17+,18-,19+,20+,21+,22-,23+,26-,27-,28-/m0/s1

InChI Key

AZJNCPIRHFRIFV-MWBBRCRPSA-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
Dipsacus laciniatus	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
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Alpha,beta-unsaturated aldehyde
Enal
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Polyol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Primary alcohol
Aldehyde
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
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

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

102150183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate (NP0179676)

MOL for NP0179676 ((1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate)

3D MOL for NP0179676 ((1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate)

3D SDF for NP0179676 ((1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate)

3D-SDF for NP0179676 ((1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate)

PDB for NP0179676 ((1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate)

3D PDB for NP0179676 ((1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate)

SMILES for NP0179676 ((1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate)

INCHI for NP0179676 ((1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate)

Structure for NP0179676 ((1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate)

3D Structure for NP0179676 ((1s,4as,6s,7r,7as)-4-(methoxycarbonyl)-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-6-yl (2s,3s,4r,6s)-2-hydroxy-6-methoxy-4-[(2e)-1-oxobut-2-en-2-yl]oxane-3-carboxylate)