NP-MRD: Showing NP-Card for Tarecilioside G (NP0072433)

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Record Information

Version

2.0

Created at

2022-04-28 17:46:51 UTC

Updated at

2022-04-28 17:46:51 UTC

NP-MRD ID

NP0072433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tarecilioside G

Description

Tarecilioside G belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Tarecilioside G is found in Tarenna gracilipes and Tarenna gracilipes (HAY.) OHWI. Based on a literature review very few articles have been published on Tarecilioside G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219462D          

 57 63  0  0  1  0            999 V2000
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    1.6242   -0.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8758   -1.9412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0636   -2.0864    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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  7 15  1  0  0  0  0
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 21 30  1  6  0  0  0
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  7 32  1  1  0  0  0
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  3 33  1  0  0  0  0
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  2 35  1  1  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282219462D          

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 26 28  1  0  0  0  0
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 21 30  1  6  0  0  0
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  7 32  1  1  0  0  0
  5 32  1  1  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 35  1  1  0  0  0
 36 35  1  1  0  0  0
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 38 39  1  0  0  0  0
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 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 43 48  1  0  0  0  0
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 46 51  1  6  0  0  0
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 40 54  1  1  0  0  0
 39 55  1  6  0  0  0
 38 56  1  1  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC(=O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O15/c1-19(8-9-25(47)38(4,5)53)27-21(46)15-40(7)34-20(45)14-24-37(2,3)26(10-11-41(24)18-42(34,41)13-12-39(27,40)6)56-36-33(31(51)29(49)23(17-44)55-36)57-35-32(52)30(50)28(48)22(16-43)54-35/h19-24,26-36,43-46,48-53H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,39-,40+,41-,42+/m1/s1

> <INCHI_KEY>
DJOSESNXUIOIAY-BEAMQALRSA-N

> <FORMULA>
C42H70O15

> <MOLECULAR_WEIGHT>
815.007

> <EXACT_MASS>
814.471471554

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.4785085811401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,14-dihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-hydroxy-2-methylheptan-3-one

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.18844961099999963

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.657394684239122

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074845768919383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873476

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
201.57010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,14-dihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-hydroxy-2-methylheptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.993  -0.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.516  -1.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.523  -2.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.993  -2.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.516  -1.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.523  -0.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.032  -0.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.025  -2.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.501  -3.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.985  -3.895   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.494  -4.801   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.541  -1.904   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.064  -0.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.071   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.555   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.736   0.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.603  -0.506   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.031  -1.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.756  -2.849   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.479  -2.508   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.548   0.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.074   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.019   1.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.544   1.505   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.125   0.078   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.490   2.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.435   3.936   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.274   3.666   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.705   1.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.968   2.137   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.172  -3.399   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.039   0.179   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.665  -4.022   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.305  -4.513   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.032  -2.082   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.025  -0.905   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.501   0.544   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.494   1.721   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.010   1.450   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.533   0.001   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.541  -1.176   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.064  -2.624   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.580  -2.895   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.103  -4.344   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.619  -4.615   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.612  -3.437   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.088  -1.989   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.573  -1.718   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -11.081  -0.812   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.597  -1.083   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -12.128  -3.709   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.142  -6.063   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.110  -5.521   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.049  -0.270   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.003   2.627   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.971   3.169   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.964   4.347   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   32                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   15   32                                             
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9                                                            
CONECT   12    8   13   19   31                                             
CONECT   13   12   14   16   17                                             
CONECT   14   13   15                                                       
CONECT   15   14    7                                                       
CONECT   16   13                                                            
CONECT   17   13   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   12                                                       
CONECT   20   18                                                            
CONECT   21   17   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   21                                                            
CONECT   31   12                                                            
CONECT   32    7    5                                                       
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    2   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   56                                                  
CONECT   39   38   40   55                                                  
CONECT   40   39   41   54                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   44                                                            
CONECT   54   40                                                            
CONECT   55   39                                                            
CONECT   56   38   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₅

Average Mass

815.0070 Da

Monoisotopic Mass

814.47147 Da

IUPAC Name

(6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,14-dihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-hydroxy-2-methylheptan-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(=O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

InChI Identifier

InChI=1S/C42H70O15/c1-19(8-9-25(47)38(4,5)53)27-21(46)15-40(7)34-20(45)14-24-37(2,3)26(10-11-41(24)18-42(34,41)13-12-39(27,40)6)56-36-33(31(51)29(49)23(17-44)55-36)57-35-32(52)30(50)28(48)22(16-43)54-35/h19-24,26-36,43-46,48-53H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,39-,40+,41-,42+/m1/s1

InChI Key

DJOSESNXUIOIAY-BEAMQALRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Tarenna gracilipes	LOTUS Database	35616633
Tarenna gracilipes (HAY.) OHWI	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Trihydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
16-hydroxysteroid
16-beta-hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Acyloin
Oxane
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Primary alcohol
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen 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
logP	0.03	ALOGPS
logP	-0.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	201.57 m³·mol⁻¹	ChemAxon
Polarizability	89.48 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

C00032295

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

25098902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tarecilioside G (NP0072433)

MOL for NP0072433 (Tarecilioside G)

3D MOL for NP0072433 (Tarecilioside G)

3D SDF for NP0072433 (Tarecilioside G)

3D-SDF for NP0072433 (Tarecilioside G)

PDB for NP0072433 (Tarecilioside G)

3D PDB for NP0072433 (Tarecilioside G)

SMILES for NP0072433 (Tarecilioside G)

INCHI for NP0072433 (Tarecilioside G)

Structure for NP0072433 (Tarecilioside G)

3D Structure for NP0072433 (Tarecilioside G)