NP-MRD: Showing NP-Card for trodusquemine (NP0275933)

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Record Information

Version

2.0

Created at

2022-09-08 23:50:49 UTC

Updated at

2022-09-08 23:50:49 UTC

NP-MRD ID

NP0275933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trodusquemine

Description

Trodusquemine belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Thus, trodusquemine is considered to be a steroid conjugate. trodusquemine is found in Squalus acanthias. trodusquemine was first documented in 2021 (PMID: 34382791). Based on a literature review a significant number of articles have been published on Trodusquemine (PMID: 35255350) (PMID: 35162998) (PMID: 34698757) (PMID: 34380879) (PMID: 34220435) (PMID: 34044147).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092201502D          

 47 50  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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  -12.7395   -0.6761    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39114  1  1
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 29 95  1  0
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 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 47119  1  0
M  END


  Mrv1652309092201502D          

 47 50  0  0  1  0            999 V2000
   -7.2006   -3.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035   -1.8477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3514   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -0.7930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2474   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.9645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8499   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3260   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7104   -1.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625   -2.2892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8145   -2.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8756   -1.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6494   -2.8413    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  1  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 23 38  1  0  0  0  0
 39 38  1  6  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  1  0  0  0
  4 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCNCCCN)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1

> <INCHI_KEY>
WUJVPODXELZABP-FWJXURDUSA-N

> <FORMULA>
C37H72N4O5S

> <MOLECULAR_WEIGHT>
685.07

> <EXACT_MASS>
684.522342608

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.68953329554935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxy}sulfonic acid

> <JCHEM_LOGP>
2.9275358666302465

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2590805273092371

> <JCHEM_PKA_STRONGEST_BASIC>
10.972707495306857

> <JCHEM_POLAR_SURFACE_AREA>
145.94

> <JCHEM_REFRACTIVITY>
192.0148

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.441  -6.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.411  -4.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.904  -5.234   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.886  -3.449   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.856  -2.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.350  -2.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.319  -1.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.795  -0.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.813  -1.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.186  -3.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.655  -3.046   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.075  -0.144   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      13.337   3.080   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      18.672   3.080   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -14.393  -3.129   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0     -15.423  -4.273   0.000  0.00  0.00           S+0
HETATM   45  O   UNK     0     -16.454  -5.418   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -16.568  -3.243   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -14.279  -5.304   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   41                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12    9   18                                             
CONECT   18   17                                                            
CONECT   19   14   20   21   39                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   23   39                                                       
CONECT   39   38   19   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   13   42                                                  
CONECT   42   41                                                            
CONECT   43    4   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
3-N-1(Spermine)-7, 24-dihydroxy-5-cholestane 24-sulfate	MeSH
3beta-N-1(Spermine)-7alpha, 24R-dihydroxy-5alpha-cholestane 24-sulfate	MeSH

Chemical Formula

C₃₇H₇₂N₄O₅S

Average Mass

685.0700 Da

Monoisotopic Mass

684.52234 Da

IUPAC Name

{[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxy}sulfonic acid

Traditional Name

[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCNCCCN)OS(O)(=O)=O

InChI Identifier

InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1

InChI Key

WUJVPODXELZABP-FWJXURDUSA-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
Squalus acanthias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Monohydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Steroidal alkaloid
Pregnane-type alkaloid
Hydroxysteroid
7-hydroxysteroid
Azasteroid
Alkaloid or derivatives
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.93	ChemAxon
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	10.97	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	145.94 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	192.01 m³·mol⁻¹	ChemAxon
Polarizability	84.69 Å³	ChemAxon
Number of Rings	4	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

8093615

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trodusquemine

METLIN ID

Not Available

PubChem Compound

9917968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Singh S, Singh Grewal A, Grover R, Sharma N, Chopra B, Kumar Dhingra A, Arora S, Redhu S, Lather V: Recent updates on development of protein-tyrosine phosphatase 1B inhibitors for treatment of diabetes, obesity and related disorders. Bioorg Chem. 2022 Apr;121:105626. doi: 10.1016/j.bioorg.2022.105626. Epub 2022 Feb 24. [PubMed:35255350 ]
Kazakova O, Giniyatullina G, Babkov D, Wimmer Z: From Marine Metabolites to the Drugs of the Future: Squalamine, Trodusquemine, Their Steroid and Triterpene Analogues. Int J Mol Sci. 2022 Jan 19;23(3):1075. doi: 10.3390/ijms23031075. [PubMed:35162998 ]
Limbocker R, Errico S, Barbut D, Knowles TPJ, Vendruscolo M, Chiti F, Zasloff M: Squalamine and trodusquemine: two natural products for neurodegenerative diseases, from physical chemistry to the clinic. Nat Prod Rep. 2022 Apr 20;39(4):742-753. doi: 10.1039/d1np00042j. [PubMed:34698757 ]
Errico S, Ramshini H, Capitini C, Canale C, Spaziano M, Barbut D, Calamai M, Zasloff M, Oropesa-Nunez R, Vendruscolo M, Chiti F: Quantitative Measurement of the Affinity of Toxic and Nontoxic Misfolded Protein Oligomers for Lipid Bilayers and of its Modulation by Lipid Composition and Trodusquemine. ACS Chem Neurosci. 2021 Sep 1;12(17):3189-3202. doi: 10.1021/acschemneuro.1c00327. Epub 2021 Aug 12. [PubMed:34382791 ]
Pena-DIaz S, Ventura S: One ring is sufficient to inhibit alpha-synuclein aggregation. Neural Regen Res. 2022 Mar;17(3):508-511. doi: 10.4103/1673-5374.320973. [PubMed:34380879 ]
Limbocker R, Staats R, Chia S, Ruggeri FS, Mannini B, Xu CK, Perni M, Cascella R, Bigi A, Sasser LR, Block NR, Wright AK, Kreiser RP, Custy ET, Meisl G, Errico S, Habchi J, Flagmeier P, Kartanas T, Hollows JE, Nguyen LT, LeForte K, Barbut D, Kumita JR, Cecchi C, Zasloff M, Knowles TPJ, Dobson CM, Chiti F, Vendruscolo M: Squalamine and Its Derivatives Modulate the Aggregation of Amyloid-beta and alpha-Synuclein and Suppress the Toxicity of Their Oligomers. Front Neurosci. 2021 Jun 18;15:680026. doi: 10.3389/fnins.2021.680026. eCollection 2021. [PubMed:34220435 ]
Zhang L, Qin Z, Sharmin F, Lin W, Ricke KM, Zasloff MA, Stewart AFR, Chen HH: Tyrosine phosphatase PTP1B impairs presynaptic NMDA receptor-mediated plasticity in a mouse model of Alzheimer's disease. Neurobiol Dis. 2021 Aug;156:105402. doi: 10.1016/j.nbd.2021.105402. Epub 2021 May 24. [PubMed:34044147 ]
LOTUS database [Link]

Showing NP-Card for trodusquemine (NP0275933)

MOL for NP0275933 (trodusquemine)

3D MOL for NP0275933 (trodusquemine)

3D SDF for NP0275933 (trodusquemine)

3D-SDF for NP0275933 (trodusquemine)

PDB for NP0275933 (trodusquemine)

3D PDB for NP0275933 (trodusquemine)

SMILES for NP0275933 (trodusquemine)

INCHI for NP0275933 (trodusquemine)

Structure for NP0275933 (trodusquemine)

3D Structure for NP0275933 (trodusquemine)