NP-MRD: Showing NP-Card for (2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one (NP0273434)

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Record Information

Version

2.0

Created at

2022-09-08 20:28:15 UTC

Updated at

2022-09-08 20:28:15 UTC

NP-MRD ID

NP0273434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one

Description

Thuggacin C belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. (2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one is found in Sorangium cellulosum. (2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one was first documented in 2010 (PMID: 20416506). Based on a literature review very few articles have been published on Thuggacin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082222282D          

 44 45  0  0  1  0            999 V2000
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   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  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 43 44  1  6  0  0  0
M  END

     RDKit          3D

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 11 59  1  0
 11 60  1  0
 11 61  1  0
  8 56  1  1
  9 57  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  5 52  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  2 48  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1652309082222282D          

 44 45  0  0  1  0            999 V2000
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    3.3000    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
   -1.4289    1.6500    0.0000 O   0  0  0  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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  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
    2.1434    0.4125    0.0000 C   0  0  0  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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   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
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -0.8788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -1.8170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0866   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0555   -2.4629    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   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  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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0273434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C1=C/C2=CSC(=N2)[C@@H](C)[C@H](O)C[C@@H](O)\C=C\C=C/C[C@@H](O)[C@H](O)[C@@H](OC1=O)C(C)C(O)C(\C)=C\C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)30(39)20-28(37)16-13-11-14-17-29(38)32(41)33(43-35(26)42)25(6)31(40)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13+,22-8+,23-18+,26-19+/t24-,25?,28-,29+,30+,31?,32-,33-/m0/s1

> <INCHI_KEY>
BTHUNAVXBRIYEG-IZQHEKLCSA-N

> <FORMULA>
C35H53NO7S

> <MOLECULAR_WEIGHT>
631.87

> <EXACT_MASS>
631.354274225

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.25647299133767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6S,7S,8R,10Z,12E,14R,16R,17S)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4E,6E)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one

> <JCHEM_LOGP>
5.612805103666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.98270522433824

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.071342253142873

> <JCHEM_PKA_STRONGEST_BASIC>
2.2500679186853

> <JCHEM_POLAR_SURFACE_AREA>
140.34

> <JCHEM_REFRACTIVITY>
179.84880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6S,7S,8R,10Z,12E,14R,16R,17S)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4E,6E)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+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   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.360  -0.462   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.477  -0.206   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0       6.037  -1.640   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0       7.772  -2.058   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.742  -0.914   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.002  -3.392   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.628  -4.799   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.496  -3.072   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.704  -4.597   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   24                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   12   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₃NO₇S

Average Mass

631.8700 Da

Monoisotopic Mass

631.35427 Da

IUPAC Name

(2E,6S,7S,8R,10Z,12E,14R,16R,17S)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4E,6E)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC\C1=C/C2=CSC(=N2)[C@@H](C)[C@H](O)C[C@@H](O)\C=C\C=C/C[C@@H](O)[C@H](O)[C@@H](OC1=O)C(C)C(O)C(\C)=C\C(\C)=C\C

InChI Identifier

InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)30(39)20-28(37)16-13-11-14-17-29(38)32(41)33(43-35(26)42)25(6)31(40)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13+,22-8+,23-18+,26-19+/t24-,25?,28-,29+,30+,31?,32-,33-/m0/s1

InChI Key

BTHUNAVXBRIYEG-IZQHEKLCSA-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
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

Thiazoles

Alternative Parents

Substituents

Thiazole
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Oxacycle
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
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	5.61	ChemAxon
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.34 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	179.85 m³·mol⁻¹	ChemAxon
Polarizability	70.26 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

102381903

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Buntin K, Irschik H, Weissman KJ, Luxenburger E, Blocker H, Muller R: Biosynthesis of thuggacins in myxobacteria: comparative cluster analysis reveals basis for natural product structural diversity. Chem Biol. 2010 Apr 23;17(4):342-56. doi: 10.1016/j.chembiol.2010.02.013. [PubMed:20416506 ]
LOTUS database [Link]

Showing NP-Card for (2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one (NP0273434)

MOL for NP0273434 ((2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one)

3D MOL for NP0273434 ((2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one)

3D SDF for NP0273434 ((2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one)

3D-SDF for NP0273434 ((2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one)

PDB for NP0273434 ((2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one)

3D PDB for NP0273434 ((2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one)

SMILES for NP0273434 ((2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one)

INCHI for NP0273434 ((2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one)

Structure for NP0273434 ((2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one)

3D Structure for NP0273434 ((2e,6s,7s,8r,10z,12e,14r,16r,17s)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4e,6e)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one)