NP-MRD: Showing NP-Card for [5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0179613)

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Record Information

Version

2.0

Created at

2022-09-03 17:49:29 UTC

Updated at

2022-09-03 17:49:29 UTC

NP-MRD ID

NP0179613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate

Description

[5-({6-[Cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1H,4aH,5H,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. [5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate is found in Psydrax schimperiana. [5-({6-[Cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1H,4aH,5H,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


  Mrv1533004171519382D          

 65 71  0  0  0  0            999 V2000
    5.4223    8.2500    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
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 64 65  1  0  0  0  0
M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171519382D          

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M  END
> <DATABASE_ID>
NP0179613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC=C1C(=O)OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(=O)OCC2(O)COC(OCC3OC(OC(C#N)C4=CC=CC=C4)C(O)C(O)C3O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H51NO21/c1-56-25-10-6-5-9-23(25)37(53)57-16-27-30(46)33(49)35(51)41(64-27)65-39-29-21(14-45)11-12-22(29)24(15-58-39)38(54)60-18-43(55)19-61-42(36(43)52)59-17-28-31(47)32(48)34(50)40(63-28)62-26(13-44)20-7-3-2-4-8-20/h2-11,15,22,26-36,39-42,45-52,55H,12,14,16-19H2,1H3

> <INCHI_KEY>
RXDKUDGWPCFXLG-UHFFFAOYSA-N

> <FORMULA>
C43H51NO21

> <MOLECULAR_WEIGHT>
917.867

> <EXACT_MASS>
917.295357666

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
90.99121279177275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-1.4520758479999993

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.063936600591282

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.577232473139224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648669483277434

> <JCHEM_POLAR_SURFACE_AREA>
332.3

> <JCHEM_REFRACTIVITY>
213.2971

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.122  15.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.122  13.860   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.455  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.789  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.123  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.123  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.789  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.455  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.122  10.780   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.788  11.550   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.122   9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.454   6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.454   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.877   4.625   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.787  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.453  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.120  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.493  -1.673   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.025  -4.326   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.120  -5.572   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.655  -5.096   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.591  -6.001   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.430  -7.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.676  -8.438   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.515  -9.969   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.761 -10.875   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.600 -12.406   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.193 -13.033   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.053 -12.127   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.299 -11.222   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.032 -14.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.375 -15.190   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.536 -16.722   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.710 -17.627   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.117 -17.001   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.278 -15.469   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.168 -10.248   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.413 -11.153   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.329  -8.717   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.735  -8.090   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.083  -7.811   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.244  -6.280   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.655  -3.556   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.591  -2.651   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.455   3.850   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      11.455   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   64                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   60                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   17   21                                                  
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   58                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   58                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   56                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   52                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   41   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   39   57                                                  
CONECT   57   56                                                            
CONECT   58   36   32   59                                                  
CONECT   59   58                                                            
CONECT   60   15   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   13   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
[5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₄₃H₅₁NO₂₁

Average Mass

917.8670 Da

Monoisotopic Mass

917.29536 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C(=O)OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(=O)OCC2(O)COC(OCC3OC(OC(C#N)C4=CC=CC=C4)C(O)C(O)C3O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C43H51NO21/c1-56-25-10-6-5-9-23(25)37(53)57-16-27-30(46)33(49)35(51)41(64-27)65-39-29-21(14-45)11-12-22(29)24(15-58-39)38(54)60-18-43(55)19-61-42(36(43)52)59-17-28-31(47)32(48)34(50)40(63-28)62-26(13-44)20-7-3-2-4-8-20/h2-11,15,22,26-36,39-42,45-52,55H,12,14,16-19H2,1H3

InChI Key

RXDKUDGWPCFXLG-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
Psydrax schimperiana	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
Cyanogenic glycoside
O-methoxybenzoic acid or derivatives
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Disaccharide
Bicyclic monoterpenoid
Monoterpenoid
Benzoate ester
Aromatic monoterpenoid
Benzoic acid or derivatives
Methoxybenzene
Phenoxy compound
Phenol ether
Benzoyl
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Carbonitrile
Nitrile
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.6	ALOGPS
logP	-1.5	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	332.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	213.3 m³·mol⁻¹	ChemAxon
Polarizability	90.99 Å³	ChemAxon
Number of Rings	7	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

85221117

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0179613)

MOL for NP0179613 ([5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0179613 ([5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0179613 ([5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0179613 ([5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0179613 ([5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0179613 ([5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0179613 ([5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0179613 ([5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0179613 ([5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0179613 ([5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)