NP-MRD: Showing NP-Card for 3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one (NP0205611)

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Record Information

Version

2.0

Created at

2022-09-05 01:33:50 UTC

Updated at

2022-09-05 01:33:50 UTC

NP-MRD ID

NP0205611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one

Description

3-Hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]Nonadeca-1(18),2,8,10,16(19)-pentaen-4-one 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. 3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one is found in Sorangium cellulosum. 3-Hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]Nonadeca-1(18),2,8,10,16(19)-pentaen-4-one is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518062D          

 44 45  0  0  0  0            999 V2000
   -3.6345    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    0.9999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5333    0.4650    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
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
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  9 13  1  0  0  0  0
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  7 28  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 40 43  1  0  0  0  0
 38 44  1  0  0  0  0
M  END

     RDKit          3D

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  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


  Mrv1533004171518062D          

 44 45  0  0  0  0            999 V2000
   -3.6345    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    0.9999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -1.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -1.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -1.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -2.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -3.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -2.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -4.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -3.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -4.3202    0.0000 C   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
  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
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  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
  7 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 40 43  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1=CC2=CSC(=N2)C(C)C(O)CC(O)C=CC=CCC(OC1=O)C(O)C(O)C(C)C(O)C(C)=CC(C)=CC

> <INCHI_IDENTIFIER>
InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)29(38)20-28(37)16-13-11-14-17-30(43-35(26)42)33(41)32(40)25(6)31(39)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

> <INCHI_KEY>
CGUNOWXWUXNOPE-UHFFFAOYSA-N

> <FORMULA>
C35H53NO7S

> <MOLECULAR_WEIGHT>
631.87

> <EXACT_MASS>
631.354274225

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.6015507224065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.612805103666668

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.957923615394478

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.035240413987335

> <JCHEM_PKA_STRONGEST_BASIC>
2.250067924730978

> <JCHEM_POLAR_SURFACE_AREA>
140.34

> <JCHEM_REFRACTIVITY>
179.84880000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -6.784   0.281   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.451  -0.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.117   0.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.783  -0.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.450   0.281   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.116  -0.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.218   0.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.042   1.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.625   2.701   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.496   1.431   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.973   1.867   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       3.537   3.560   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.161   2.587   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.962   2.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.170   1.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.180   3.920   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.972   5.446   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.605   3.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.813   1.811   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.595   0.868   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.238   1.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.446  -0.298   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.229  -1.241   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.803  -0.658   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.586  -1.601   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.160  -1.018   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.943  -1.961   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.517  -1.378   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.320  -2.347   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.368  -2.544   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.793  -3.127   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.150  -3.487   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.725  -2.904   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.358  -5.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.141  -5.956   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.784  -5.596   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.001  -4.653   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.992  -7.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.417  -7.705   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.634  -6.762   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.060  -7.345   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.277  -6.402   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.427  -5.236   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.774  -8.064   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27    7   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   38                                                            
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

3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one

Traditional Name

3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one

CAS Registry Number

Not Available

SMILES

CCCCCCC1=CC2=CSC(=N2)C(C)C(O)CC(O)C=CC=CCC(OC1=O)C(O)C(O)C(C)C(O)C(C)=CC(C)=CC

InChI Identifier

InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)29(38)20-28(37)16-13-11-14-17-30(43-35(26)42)33(41)32(40)25(6)31(39)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

InChI Key

CGUNOWXWUXNOPE-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, 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
1,2-diol
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxide
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	4.95	ALOGPS
logP	5.61	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.04	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	11	ChemAxon
Refractivity	179.85 m³·mol⁻¹	ChemAxon
Polarizability	71.6 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

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

73322513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one (NP0205611)

MOL for NP0205611 (3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one)

3D MOL for NP0205611 (3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one)

3D SDF for NP0205611 (3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one)

3D-SDF for NP0205611 (3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one)

PDB for NP0205611 (3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one)

3D PDB for NP0205611 (3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one)

SMILES for NP0205611 (3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one)

INCHI for NP0205611 (3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one)

Structure for NP0205611 (3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one)

3D Structure for NP0205611 (3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one)