NP-MRD: Showing NP-Card for Trojanoside J (NP0073237)

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Record Information

Version

2.0

Created at

2022-04-28 18:31:07 UTC

Updated at

2022-04-28 18:31:07 UTC

NP-MRD ID

NP0073237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trojanoside J

Description

TrojanosideJ 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. Trojanoside J is found in Astragalus trojanus . Based on a literature review very few articles have been published on TrojanosideJ.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220312D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282220312D          

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> <DATABASE_ID>
NP0073237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]45C[C@]44CC[C@]6(C)[C@H]([C@@H](O)C[C@@]6(C)[C@@H]4C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]5C3(C)C)[C@@]3(C)CC[C@H](O3)C(C)(C)O)OC[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H80O19/c1-22-32(55)34(57)36(59)42(63-22)68-38-37(65-24(3)52)28(64-23(2)51)20-62-43(38)67-30-12-14-50-21-49(50)16-15-46(8)39(48(10)13-11-31(69-48)45(6,7)60)25(53)18-47(46,9)29(49)17-27(40(50)44(30,4)5)66-41-35(58)33(56)26(54)19-61-41/h22,25-43,53-60H,11-21H2,1-10H3/t22-,25-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42-,43-,46+,47-,48+,49-,50+/m0/s1

> <INCHI_KEY>
OMSRQZAODQUOIO-RQOMYHKRSA-N

> <FORMULA>
C50H80O19

> <MOLECULAR_WEIGHT>
985.171

> <EXACT_MASS>
984.529380356

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
106.60527741607805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6S)-4-(acetyloxy)-6-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
0.47711705333333454

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.466082718966732

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.931639412093565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.87594324507326

> <JCHEM_POLAR_SURFACE_AREA>
279.0499999999999

> <JCHEM_REFRACTIVITY>
237.79020000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R,6S)-4-(acetyloxy)-6-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate

> <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       1.462  -5.343   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.455  -6.520   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.971  -6.249   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.964  -7.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.440  -8.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.924  -9.146   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.932  -7.969   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.416  -8.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.401 -10.594   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.433 -10.052   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.541  -1.904   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.064  -0.456   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.071   0.722   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.555   0.451   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.603  -0.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.031  -1.985   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.756  -2.849   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.479  -2.508   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.548   0.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.659  -0.357   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.240   1.523   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.609   3.018   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.145   3.129   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.726   1.703   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.616   4.195   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.624   5.373   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.439   3.203   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.794   5.188   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.736   0.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.172  -3.399   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.039   0.179   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.305  -4.513   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.665  -4.022   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.032  -2.082   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.555  -3.531   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.562  -4.708   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.086  -6.156   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.602  -6.427   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.594  -5.250   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.071  -3.802   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.064  -2.624   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.541  -1.176   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.533   0.001   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.010   1.450   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.494   1.721   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.501   0.544   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.025  -0.905   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.985   0.815   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.971   3.169   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -7.003   2.627   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -8.049  -0.270   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.110  -5.521   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -7.633  -6.969   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.641  -8.147   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -9.149  -7.241   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -5.125  -7.876   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -4.132  -9.053   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -2.616  -8.782   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -4.655 -10.501   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   44                                                  
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   41                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   24   41                                             
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21    8   22   27   40                                             
CONECT   22   21   23   25   39                                             
CONECT   23   22   24                                                       
CONECT   24   23    7                                                       
CONECT   25   22   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   21                                                       
CONECT   28   26                                                            
CONECT   29   25   30   31   34                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   22                                                            
CONECT   40   21                                                            
CONECT   41    7    5                                                       
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    2   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   66                                                  
CONECT   49   48   50   62                                                  
CONECT   50   49   45   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   61                                                  
CONECT   54   53   55   60                                                  
CONECT   55   54   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56                                                            
CONECT   59   55                                                            
CONECT   60   54                                                            
CONECT   61   53                                                            
CONECT   62   49   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   48   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₈₀O₁₉

Average Mass

985.1710 Da

Monoisotopic Mass

984.52938 Da

IUPAC Name

(3R,4S,5R,6S)-4-(acetyloxy)-6-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]45C[C@]44CC[C@]6(C)[C@H]([C@@H](O)C[C@@]6(C)[C@@H]4C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]5C3(C)C)[C@@]3(C)CC[C@H](O3)C(C)(C)O)OC[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C50H80O19/c1-22-32(55)34(57)36(59)42(63-22)68-38-37(65-24(3)52)28(64-23(2)51)20-62-43(38)67-30-12-14-50-21-49(50)16-15-46(8)39(48(10)13-11-31(69-48)45(6,7)60)25(53)18-47(46,9)29(49)17-27(40(50)44(30,4)5)66-41-35(58)33(56)26(54)19-61-41/h22,25-43,53-60H,11-21H2,1-10H3/t22-,25-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42-,43-,46+,47-,48+,49-,50+/m0/s1

InChI Key

OMSRQZAODQUOIO-RQOMYHKRSA-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
Astragalus trojanus	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
Triterpenoid
Cycloartane-skeleton
16-hydroxysteroid
16-beta-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	1.53	ALOGPS
logP	0.48	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	237.79 m³·mol⁻¹	ChemAxon
Polarizability	106.61 Å³	ChemAxon
Number of Rings	9	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

101129085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Trojanoside J (NP0073237)

MOL for NP0073237 (Trojanoside J)

3D MOL for NP0073237 (Trojanoside J)

3D SDF for NP0073237 (Trojanoside J)

3D-SDF for NP0073237 (Trojanoside J)

PDB for NP0073237 (Trojanoside J)

3D PDB for NP0073237 (Trojanoside J)

SMILES for NP0073237 (Trojanoside J)

INCHI for NP0073237 (Trojanoside J)

Structure for NP0073237 (Trojanoside J)

3D Structure for NP0073237 (Trojanoside J)