NP-MRD: Showing NP-Card for 20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate (NP0193988)

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Record Information

Version

2.0

Created at

2022-09-04 11:33:52 UTC

Updated at

2022-09-04 11:33:52 UTC

NP-MRD ID

NP0193988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate

Description

Wilfornine belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate is found in Tripterygium hypoglaucum and Tripterygium wilfordii. 20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate was first documented in 2022 (PMID: 35763252). Based on a literature review very few articles have been published on Wilfornine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213332D          

 62 67  0  0  0  0            999 V2000
    4.6605   -0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -0.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7800    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    1.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    2.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.3483    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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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
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  6 23  1  0  0  0  0
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M  END

     RDKit          3D

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 62110  1  0
M  END


  Mrv1652309042213332D          

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 35 36  2  0  0  0  0
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 60 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2=NC=CC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C2=CC=CC=N2)C(OC1=O)C4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H48N2O18/c1-20-14-15-27-26(12-11-17-43-27)37(51)55-18-39(7)29-30(56-22(3)46)34(58-24(5)48)41(19-54-21(2)45)35(59-25(6)49)31(60-38(52)28-13-9-10-16-44-28)33(61-36(20)50)40(8,53)42(41,62-39)32(29)57-23(4)47/h9-13,16-17,20,29-35,53H,14-15,18-19H2,1-8H3

> <INCHI_KEY>
QPVNFZWUTRCXMM-UHFFFAOYSA-N

> <FORMULA>
C42H48N2O18

> <MOLECULAR_WEIGHT>
868.842

> <EXACT_MASS>
868.290212714

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
85.04117660143994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate

> <JCHEM_LOGP>
0.6809558186666671

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.73525788014446

> <JCHEM_PKA_STRONGEST_BASIC>
2.824357200046106

> <JCHEM_POLAR_SURFACE_AREA>
265.63999999999993

> <JCHEM_REFRACTIVITY>
200.96469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.700  -0.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.879  -1.057   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.442  -2.750   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.454   0.234   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.413   0.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.253   1.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.823   1.063   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.305  -1.373   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.032  -2.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.830  -4.465   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.455  -2.590   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.189   2.150   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.862   3.475   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.081   4.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.155   5.421   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.951   4.384   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.586   3.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.214   3.346   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.419   2.720   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.193   1.210   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.980   1.158   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.364  -0.143   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.915   3.142   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.283   4.802   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.922   5.114   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.220   6.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.344   5.903   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.934   5.852   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.802   4.512   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.767   5.970   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.189   2.954   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.669   3.380   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.778   2.312   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.408   0.817   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.928   0.391   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       7.819   1.459   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.802   0.118   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.370  -0.654   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.724  -0.779   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.135  -2.638   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.239   0.065   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.636  -0.641   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.906   1.393   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.604   2.222   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.486   0.719   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.165   0.849   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.800   0.892   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.409   2.369   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.665  -0.515   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.146  -0.092   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.252  -1.164   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.877  -2.658   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.396  -3.080   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      -4.290  -2.008   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       1.005   0.299   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.491  -1.798   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.431  -3.573   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.030  -5.190   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.702  -4.610   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.366   3.421   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.236   3.894   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.127   5.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23   55                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   25                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18    6   24   60                                             
CONECT   24   23   25                                                       
CONECT   25   24   17   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   60                                                  
CONECT   45   44   46   55                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   45    6   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   44   23   61   62                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈N₂O₁₈

Average Mass

868.8420 Da

Monoisotopic Mass

868.29021 Da

IUPAC Name

20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CCC2=NC=CC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C2=CC=CC=N2)C(OC1=O)C4(C)O

InChI Identifier

InChI=1S/C42H48N2O18/c1-20-14-15-27-26(12-11-17-43-27)37(51)55-18-39(7)29-30(56-22(3)46)34(58-24(5)48)41(19-54-21(2)45)35(59-25(6)49)31(60-38(52)28-13-9-10-16-44-28)33(61-36(20)50)40(8,53)42(41,62-39)32(29)57-23(4)47/h9-13,16-17,20,29-35,53H,14-15,18-19H2,1-8H3

InChI Key

QPVNFZWUTRCXMM-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
Tripterygium hypoglaucum	LOTUS Database	35616633
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Agarofuran
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Oxepane
Pyridine
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.68	ChemAxon
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	2.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	265.64 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	200.96 m³·mol⁻¹	ChemAxon
Polarizability	85.04 Å³	ChemAxon
Number of Rings	6	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

C00046512

Chemspider ID

163985

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188698

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qian Q, Gao Y, Xun G, Wang X, Ge J, Zhang H, Mou F, Su S, Wang Q: Synchronous Investigation of the Mechanism and Substance Basis of Tripterygium Glycosides Tablets on Anti-rheumatoid Arthritis and Hepatotoxicity. Appl Biochem Biotechnol. 2022 Nov;194(11):5333-5352. doi: 10.1007/s12010-022-04011-6. Epub 2022 Jun 28. [PubMed:35763252 ]
LOTUS database [Link]

Showing NP-Card for 20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate (NP0193988)

MOL for NP0193988 (20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate)

3D MOL for NP0193988 (20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate)

3D SDF for NP0193988 (20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate)

3D-SDF for NP0193988 (20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate)

PDB for NP0193988 (20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate)

3D PDB for NP0193988 (20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate)

SMILES for NP0193988 (20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate)

INCHI for NP0193988 (20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate)

Structure for NP0193988 (20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate)

3D Structure for NP0193988 (20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl pyridine-2-carboxylate)