NP-MRD: Showing NP-Card for Tripterygiumine E (NP0086096)

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Record Information

Version

2.0

Created at

2022-04-29 06:28:04 UTC

Updated at

2022-04-29 06:28:04 UTC

NP-MRD ID

NP0086096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tripterygiumine E

Description

19,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-24,25-dihydroxy-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-18-yl furan-3-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. Tripterygiumine E is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on 19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-24,25-dihydroxy-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-18-yl furan-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208282D          

 58 63  0  0  0  0            999 V2000
   -0.3055   -0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4832    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7270    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    1.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.8089    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
  2  3  1  0  0  0  0
  3  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
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 14 33  1  0  0  0  0
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 33 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 21 37  1  0  0  0  0
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M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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    2.4296   -0.4290    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57100  1  0
 57101  1  0
 57102  1  0
 58103  1  0
M  END


  Mrv1652304292208282D          

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 31 32  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 40 44  1  0  0  0  0
 39 45  2  0  0  0  0
 36 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 31 55  1  0  0  0  0
 49 56  1  0  0  0  0
 48 57  1  0  0  0  0
 47 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086096

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H45NO18/c1-17-18(2)33(46)57-30-28(56-34(47)23-11-13-50-14-23)32(55-22(6)44)38(16-51-19(3)41)31(54-21(5)43)27(53-20(4)42)25-29(45)39(38,37(30,8)49)58-36(25,7)15-52-35(48)24-10-9-12-40-26(17)24/h9-14,17-18,25,27-32,45,49H,15-16H2,1-8H3

> <INCHI_KEY>
ICLRZNPHUHBJST-UHFFFAOYSA-N

> <FORMULA>
C39H45NO18

> <MOLECULAR_WEIGHT>
815.778

> <EXACT_MASS>
815.263663613

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.6613631550635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-24,25-dihydroxy-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-18-yl furan-3-carboxylate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
0.5103156433333327

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.646974660029965

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.664442588927756

> <JCHEM_PKA_STRONGEST_BASIC>
2.6118362884964945

> <JCHEM_POLAR_SURFACE_AREA>
259.82

> <JCHEM_REFRACTIVITY>
186.82900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-24,25-dihydroxy-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-18-yl furan-3-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  O   UNK     0      -0.570  -0.756   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.931  -0.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.678   0.966   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.902   0.690   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.888   1.873   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.357   3.318   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.343   4.501   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.160   3.581   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.453  -0.803   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.963  -1.105   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.980   0.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.490  -0.252   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.487   1.510   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.280  -1.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.346  -1.993   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.876  -1.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.787  -3.068   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.318  -2.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.228  -4.144   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.938  -1.492   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.862  -3.462   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.377  -3.740   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.894  -5.191   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.896  -6.364   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.408  -5.469   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.656  -0.710   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.290   0.899   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.550   2.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.091   2.275   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.662   2.267   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.893   1.289   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.029   2.329   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.195  -2.944   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.236  -1.809   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.517  -3.733   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.683  -4.415   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.136  -4.644   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.408  -6.085   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.567  -7.277   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.022  -8.717   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.463  -9.123   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.536 -10.662   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.095 -11.206   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.868 -10.004   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.087  -7.028   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.949  -5.368   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.512  -5.202   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.840  -4.366   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.747  -3.085   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.069  -1.551   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       8.526  -2.049   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       9.686  -1.035   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.389   0.476   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.931   0.973   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.772  -0.040   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.158  -3.702   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.898  -5.484   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.016  -6.657   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   26   33                                             
CONECT   15   14    9   16   21                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   14   27                                                       
CONECT   27   26    3   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   55                                                  
CONECT   32   31                                                            
CONECT   33   14   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   46                                                  
CONECT   37   36   21   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40                                                       
CONECT   45   39                                                            
CONECT   46   36   47                                                       
CONECT   47   46   48   58                                                  
CONECT   48   47   49   57                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50   31                                                  
CONECT   56   49                                                            
CONECT   57   48                                                            
CONECT   58   47                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
19,21,22-Tris(acetyloxy)-20-[(acetyloxy)methyl]-24,25-dihydroxy-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-18-yl furan-3-carboxylic acid	Generator

Chemical Formula

C₃₉H₄₅NO₁₈

Average Mass

815.7780 Da

Monoisotopic Mass

815.26366 Da

IUPAC Name

19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-24,25-dihydroxy-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-18-yl furan-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H45NO18/c1-17-18(2)33(46)57-30-28(56-34(47)23-11-13-50-14-23)32(55-22(6)44)38(16-51-19(3)41)31(54-21(5)43)27(53-20(4)42)25-29(45)39(38,37(30,8)49)58-36(25,7)15-52-35(48)24-10-9-12-40-26(17)24/h9-14,17-18,25,27-32,45,49H,15-16H2,1-8H3

InChI Key

ICLRZNPHUHBJST-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
Sesquiterpenoid
Agarofuran
Furoic acid ester
Pyridine carboxylic acid
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Pyridine
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Furan
Cyclic alcohol
Secondary 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	2.15	ALOGPS
logP	0.51	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	259.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	186.83 m³·mol⁻¹	ChemAxon
Polarizability	78.66 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

C00056233

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

163183993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tripterygiumine E (NP0086096)

MOL for NP0086096 (Tripterygiumine E)

3D MOL for NP0086096 (Tripterygiumine E)

3D SDF for NP0086096 (Tripterygiumine E)

3D-SDF for NP0086096 (Tripterygiumine E)

PDB for NP0086096 (Tripterygiumine E)

3D PDB for NP0086096 (Tripterygiumine E)

SMILES for NP0086096 (Tripterygiumine E)

INCHI for NP0086096 (Tripterygiumine E)

Structure for NP0086096 (Tripterygiumine E)

3D Structure for NP0086096 (Tripterygiumine E)