NP-MRD: Showing NP-Card for Wilfornine H (NP0086136)

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Record Information

Version

2.0

Created at

2022-04-29 06:29:59 UTC

Updated at

2022-04-29 06:29:59 UTC

NP-MRD ID

NP0086136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wilfornine H

Description

18,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-19-(furan-2-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-24-yl furan-2-carboxylate belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Wilfornine H is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on 18,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-19-(furan-2-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-24-yl furan-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208302D          

 65 71  0  0  0  0            999 V2000
    0.9472   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    0.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5432   -3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -4.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   -3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -3.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942   -4.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8342    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2512   -2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0735   -4.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 26  2  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 29 35  1  0  0  0  0
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 36 38  2  0  0  0  0
 27 39  1  0  0  0  0
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  2 47  1  0  0  0  0
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  9 59  1  0  0  0  0
 49 60  2  0  0  0  0
 47 61  1  0  0  0  0
 13 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292208302D          

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M  END
> <DATABASE_ID>
NP0086136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(=O)C3=CC=CO3)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(=O)C5=CC=CO5)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C44H47NO20/c1-20-21(2)37(50)63-34-32(60-24(5)48)36(64-40(53)28-14-11-17-56-28)43(19-57-22(3)46)35(61-25(6)49)31(59-23(4)47)29-33(62-39(52)27-13-10-16-55-27)44(43,42(34,8)54)65-41(29,7)18-58-38(51)26-12-9-15-45-30(20)26/h9-17,20-21,29,31-36,54H,18-19H2,1-8H3

> <INCHI_KEY>
CSPVVIVBMHRXPF-UHFFFAOYSA-N

> <FORMULA>
C44H47NO20

> <MOLECULAR_WEIGHT>
909.847

> <EXACT_MASS>
909.269142917

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
86.88009401080146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-24-(furan-2-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-19-yl furan-2-carboxylate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
1.9858632596666648

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735256866300908

> <JCHEM_PKA_STRONGEST_BASIC>
2.611837104579041

> <JCHEM_POLAR_SURFACE_AREA>
279.03

> <JCHEM_REFRACTIVITY>
208.9194

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-24-(furan-2-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-19-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.768  -1.302   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.958  -2.519   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.513  -2.919   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.274  -1.533   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.013  -0.521   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.595   1.036   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.212   1.264   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.840   1.223   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.399   0.932   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.953   2.460   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.600   2.664   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.723  -2.226   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.737  -3.841   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.867  -5.632   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.893  -7.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.747  -6.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.525  -8.302   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.030  -7.973   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.181  -6.440   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.771  -5.823   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.603  -8.736   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.097  -3.180   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.595  -3.725   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.920  -4.674   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.543  -4.305   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.702  -6.006   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.821  -0.205   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.155   1.042   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.693   0.403   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.999  -1.195   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.989  -1.134   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.777  -0.121   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.437  -0.476   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.896   1.067   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.321   1.656   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.008   3.228   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.708   4.880   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.528   4.241   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.253  -0.630   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.980  -0.113   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.138   1.493   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.517   2.179   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.291   3.702   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.772   3.958   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.060   2.592   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.671  -0.237   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.932  -4.049   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.327  -4.729   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.858  -4.891   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.331  -4.350   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.250  -5.681   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.449  -3.216   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.723  -4.220   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.928  -1.670   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       8.401  -2.119   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       9.526  -1.068   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.179   0.432   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.706   0.882   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.580  -0.170   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.331  -6.452   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.469  -4.729   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.083  -6.395   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.685  -7.989   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.304  -9.594   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.004  -8.876   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   47                                             
CONECT    3    2                                                            
CONECT    4    2    5   12   27                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11   28                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   59                                                  
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12    4   13   22   30                                             
CONECT   13   12   14   61                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   15                                                            
CONECT   22   12   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    4   28   39                                                  
CONECT   28   27    6   29                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   12   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   27   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41                                                       
CONECT   46   40                                                            
CONECT   47    2   48   61                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   60                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54    9                                                  
CONECT   60   49                                                            
CONECT   61   47   13   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
18,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-19-(furan-2-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-24-yl furan-2-carboxylic acid	Generator

Chemical Formula

C₄₄H₄₇NO₂₀

Average Mass

909.8470 Da

Monoisotopic Mass

909.26914 Da

IUPAC Name

18,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-24-(furan-2-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-19-yl furan-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(=O)C3=CC=CO3)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(=O)C5=CC=CO5)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O

InChI Identifier

InChI=1S/C44H47NO20/c1-20-21(2)37(50)63-34-32(60-24(5)48)36(64-40(53)28-14-11-17-56-28)43(19-57-22(3)46)35(61-25(6)49)31(59-23(4)47)29-33(62-39(52)27-13-10-16-55-27)44(43,42(34,8)54)65-41(29,7)18-58-38(51)26-12-9-15-45-30(20)26/h9-17,20-21,29,31-36,54H,18-19H2,1-8H3

InChI Key

CSPVVIVBMHRXPF-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, 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
Tripterygium wilfordii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Evoninate alkaloid
Terpene lactone
Agarofuran
Sesquiterpenoid
Furoic acid ester
Pyridine carboxylic acid
Furoic acid or derivatives
Oxepane
Monosaccharide
Pyridine
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
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	2.91	ALOGPS
logP	1.99	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	279.03 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	208.92 m³·mol⁻¹	ChemAxon
Polarizability	86.88 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

C00056277

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

163183964

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Wilfornine H (NP0086136)

MOL for NP0086136 (Wilfornine H)

3D MOL for NP0086136 (Wilfornine H)

3D SDF for NP0086136 (Wilfornine H)

3D-SDF for NP0086136 (Wilfornine H)

PDB for NP0086136 (Wilfornine H)

3D PDB for NP0086136 (Wilfornine H)

SMILES for NP0086136 (Wilfornine H)

INCHI for NP0086136 (Wilfornine H)

Structure for NP0086136 (Wilfornine H)

3D Structure for NP0086136 (Wilfornine H)