NP-MRD: Showing NP-Card for chivosazole b (NP0228934)

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Record Information

Version

2.0

Created at

2022-09-06 08:47:17 UTC

Updated at

2022-09-06 08:47:18 UTC

NP-MRD ID

NP0228934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chivosazole b

Description

(6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-{[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]Tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. chivosazole b is found in Sorangium cellulosum. Based on a literature review very few articles have been published on (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-{[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]Tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210472D          

 61 63  0  0  1  0            999 V2000
   -0.9052  -11.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944  -10.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790  -10.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3584   -9.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1692   -9.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -8.6828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6223   -8.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -8.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -9.1564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0741   -9.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -7.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -7.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -6.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -6.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0878   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8022   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2538  -11.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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  2  0  0  0  0
 33 34  1  0  0  0  0
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 36 45  1  0  0  0  0
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  9 59  1  0  0  0  0
  3 59  1  0  0  0  0
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 60 61  1  0  0  0  0
M  END

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0228934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](OC2\C=C/C=C\C3=COC(=N3)C(C)C(O)CC(O)\C=C/C=C\C=C/C(C)C(OC(=O)\C=C/C=C\C=C/C(/C)=C\C2C)C(C)C(O)CC(C)O)O[C@H](C)[C@@H](O)[C@@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11-,13-10-,20-14-,21-15-,22-18-,23-16-,24-19-,25-17-,30-26-/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1

> <INCHI_KEY>
FWDYAUGDLMQNBQ-WHUZESFQSA-N

> <FORMULA>
C48H69NO12

> <MOLECULAR_WEIGHT>
852.075

> <EXACT_MASS>
851.481976666

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.74668902375316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-{[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

> <JCHEM_LOGP>
5.550044050333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.141969411564755

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.087774562610566

> <JCHEM_PKA_STRONGEST_BASIC>
0.12174031098651028

> <JCHEM_POLAR_SURFACE_AREA>
190.39999999999998

> <JCHEM_REFRACTIVITY>
244.1467000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
chivosazole B

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.690 -20.567   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.176 -20.282   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.334 -18.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.669 -17.661   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.182 -17.945   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.159 -16.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.162 -15.039   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.355 -15.923   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.358 -17.092   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.872 -16.807   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.382 -15.355   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.988 -14.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.755 -13.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.732 -12.626   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.038 -11.293   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.524  -9.831   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.932  -9.331   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.906  -7.791   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.566  -7.340   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.450  -8.601   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.140  -5.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.588  -4.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.585  -3.932   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.694  -3.073   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.568  -2.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.770  -1.783   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.933  -0.490   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.141  -1.082   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.625  -0.671   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.161  -0.567   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.687  -0.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.140  -1.285   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.461  -2.077   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.595  -3.119   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.746  -2.096   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.496  -4.368   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.829  -3.598   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.829  -2.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.163  -4.368   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.163  -5.908   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.497  -3.598   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.830  -4.368   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.164  -3.598   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.830  -5.908   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.127  -5.773   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.462  -7.276   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.992  -7.094   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.488  -8.816   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.204 -10.329   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.621 -11.754   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.762 -13.033   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.664 -14.113   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.371 -14.949   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.936 -15.508   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.347 -16.993   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.418 -15.767   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.879 -15.715   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.672 -17.241   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.848 -18.545   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.851 -19.713   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.340 -21.166   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   59                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   57                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   36   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   11   58                                                  
CONECT   58   57                                                            
CONECT   59    9    3   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₆₉NO₁₂

Average Mass

852.0750 Da

Monoisotopic Mass

851.48198 Da

IUPAC Name

(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-{[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

Traditional Name

chivosazole B

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](OC2\C=C/C=C\C3=COC(=N3)C(C)C(O)CC(O)\C=C/C=C\C=C/C(C)C(OC(=O)\C=C/C=C\C=C/C(/C)=C\C2C)C(C)C(O)CC(C)O)O[C@H](C)[C@@H](O)[C@@H]1OC

InChI Identifier

InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11-,13-10-,20-14-,21-15-,22-18-,23-16-,24-19-,25-17-,30-26-/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1

InChI Key

FWDYAUGDLMQNBQ-WHUZESFQSA-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Azole
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxazole
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organopnictogen compound
Organonitrogen compound
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	5.55	ChemAxon
pKa (Strongest Acidic)	13.09	ChemAxon
pKa (Strongest Basic)	0.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.4 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	244.15 m³·mol⁻¹	ChemAxon
Polarizability	93.75 Å³	ChemAxon
Number of Rings	3	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

8970962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23054069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for chivosazole b (NP0228934)

MOL for NP0228934 (chivosazole b)

3D MOL for NP0228934 (chivosazole b)

3D SDF for NP0228934 (chivosazole b)

3D-SDF for NP0228934 (chivosazole b)

PDB for NP0228934 (chivosazole b)

3D PDB for NP0228934 (chivosazole b)

SMILES for NP0228934 (chivosazole b)

INCHI for NP0228934 (chivosazole b)

Structure for NP0228934 (chivosazole b)

3D Structure for NP0228934 (chivosazole b)