NP-MRD: Showing NP-Card for Trichothilone A (NP0333034)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-05-03 17:03:54 UTC

Updated at

2025-02-11 15:44:13 UTC

NP-MRD ID

NP0333034

Natural Product DOI

https://doi.org/10.57994/2327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichothilone A

Description

Trichothilone A belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Trichothilone A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152319402D          

 37 38  0  0  1  0            999 V2000
    0.0088   -4.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4760   -4.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1283   -3.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   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   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  1  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   -1.2375    0.0000 C   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
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793   -3.8840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 34  1  0  0  0  0
 26 35  1  1  0  0  0
 24 36  1  1  0  0  0
 23 37  2  0  0  0  0
M  END


  Mrv2104 01152319402D          

 37 38  0  0  1  0            999 V2000
    0.0088   -4.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4760   -4.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1283   -3.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   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   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  1  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   -1.2375    0.0000 C   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
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793   -3.8840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 34  1  0  0  0  0
 26 35  1  1  0  0  0
 24 36  1  1  0  0  0
 23 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)N(C)CC[C@@H](C)C[C@@H](C)[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCC2=CSC(CCC[C@H](O)[C@H]1C)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C30H52N2O4S/c1-8-28(34)32(7)16-15-21(3)17-22(4)29-24(6)26(33)13-10-14-27-31-25(19-37-27)12-9-11-20(2)18-23(5)30(35)36-29/h19-24,26,29,33H,8-18H2,1-7H3/t20-,21-,22-,23+,24-,26+,29+/m1/s1

> <INCHI_KEY>
FQNFUPOKUYCMFS-CEWPJTEFSA-N

> <FORMULA>
C30H52N2O4S

> <MOLECULAR_WEIGHT>
536.82

> <EXACT_MASS>
536.364779336

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.28236593040075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,5R)-5-[(5S,6R,7S,10S,12R)-5-hydroxy-6,10,12-trimethyl-9-oxo-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-dien-7-yl]-3-methylhexyl]-N-methylpropanamide

> <JCHEM_LOGP>
6.170323758666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87596241809491

> <JCHEM_PKA_STRONGEST_BASIC>
3.2248392794066043

> <JCHEM_POLAR_SURFACE_AREA>
79.72999999999999

> <JCHEM_REFRACTIVITY>
150.5483

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,5R)-5-[(5S,6R,7S,10S,12R)-5-hydroxy-6,10,12-trimethyl-9-oxo-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-dien-7-yl]-3-methylhexyl]-N-methylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  C   UNK     0       0.016  -7.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.755  -7.835   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.973  -6.892   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.231  -9.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.771  -9.300   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.247  -7.835   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.945  -5.917   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0      -8.175  -7.250   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   33                                                       
CONECT    8    2    9   22                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22    8   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    7   34                                                  
CONECT   34   33   30                                                       
CONECT   35   26                                                            
CONECT   36   24                                                            
CONECT   37   23                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂N₂O₄S

Average Mass

536.8200 Da

Monoisotopic Mass

536.36478 Da

IUPAC Name

N-[(3S,5R)-5-[(5S,6R,7S,10S,12R)-5-hydroxy-6,10,12-trimethyl-9-oxo-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-dien-7-yl]-3-methylhexyl]-N-methylpropanamide

Traditional Name

N-[(3S,5R)-5-[(5S,6R,7S,10S,12R)-5-hydroxy-6,10,12-trimethyl-9-oxo-8-oxa-18-thia-19-azabicyclo[14.2.1]nonadeca-1(19),16-dien-7-yl]-3-methylhexyl]-N-methylpropanamide

CAS Registry Number

Not Available

SMILES

CCC(=O)N(C)CC[C@@H](C)C[C@@H](C)[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCC2=CSC(CCC[C@H](O)[C@H]1C)=N2

InChI Identifier

InChI=1S/C30H52N2O4S/c1-8-28(34)32(7)16-15-21(3)17-22(4)29-24(6)26(33)13-10-14-27-31-25(19-37-27)12-9-11-20(2)18-23(5)30(35)36-29/h19-24,26,29,33H,8-18H2,1-7H3/t20-,21-,22-,23+,24-,26+,29+/m1/s1

InChI Key

FQNFUPOKUYCMFS-CEWPJTEFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	mxb1224@case.edu	Not Available	Not Available	2024-05-03	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 499.522425361, C2D6OS, simulated)	Not Available	Not Available	Not Available	2024-05-03	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Heteroaromatic compound
Thiazole
Tertiary carboxylic acid amide
Azole
Secondary alcohol
Lactone
Imidothioester
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Monocarboxylic acid or derivatives
Imidothioic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
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	6.17	ChemAxon
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	3.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.55 m³·mol⁻¹	ChemAxon
Polarizability	63.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trichothilone A (NP0333034)

MOL for NP0333034 (Trichothilone A)

3D MOL for NP0333034 (Trichothilone A)

3D SDF for NP0333034 (Trichothilone A)

3D-SDF for NP0333034 (Trichothilone A)

PDB for NP0333034 (Trichothilone A)

3D PDB for NP0333034 (Trichothilone A)

SMILES for NP0333034 (Trichothilone A)

INCHI for NP0333034 (Trichothilone A)

Structure for NP0333034 (Trichothilone A)

3D Structure for NP0333034 (Trichothilone A)