NP-MRD: Showing NP-Card for (-)-Bastadin 24 (NP0076233)

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Record Information

Version

2.0

Created at

2022-04-28 21:23:10 UTC

Updated at

2022-04-28 21:23:10 UTC

NP-MRD ID

NP0076233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Bastadin 24

Description

(-)-Bastadin 24 is found in Ianthella quadrangulata.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223232D          

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M  END

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    5.6811    3.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    0.7920    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713   -0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644   -1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952    1.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391   -0.2398    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -3.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663   -4.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -3.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450   -4.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -4.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -3.8168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5728   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -3.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -3.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -3.5505    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -1.3431    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -4.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    2.9993    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -1.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -0.3113    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 46 48  1  0  0  0  0
 43 49  1  0  0  0  0
 40 50  1  6  0  0  0
 18 51  1  0  0  0  0
  3 52  1  0  0  0  0
  2 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C1\CC2=CC(OC3=C(Br)C=C(C=C3Br)[C@@H](O)\C(=N\O)C(=O)NCCC3=CC(Br)=C(O)C(OC4=C(Br)C=C(CCNC1=O)C=C4Br)=C3)=C(O)C(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H26Br6N4O9/c35-18-5-15-2-4-42-34(49)27(44-51)28(45)17-12-22(39)32(23(40)13-17)53-26-11-16(8-19(36)30(26)47)9-24(43-50)33(48)41-3-1-14-6-20(37)31(21(38)7-14)52-25(10-15)29(18)46/h5-8,10-13,28,45-47,50-51H,1-4,9H2,(H,41,48)(H,42,49)/b43-24-,44-27-/t28-/m1/s1

> <INCHI_KEY>
MHAGECXZXFMEGD-NOQNPNMDSA-N

> <FORMULA>
C34H26Br6N4O9

> <MOLECULAR_WEIGHT>
1114.025

> <EXACT_MASS>
1107.680006

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
82.84687219366484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12Z,13R,25Z)-5,16,21,32,33,36-hexabromo-4,13,20-trihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
9.023432048666665

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.72965429283352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.439232382025995

> <JCHEM_PKA_STRONGEST_BASIC>
-2.302746877369186

> <JCHEM_POLAR_SURFACE_AREA>
202.52999999999997

> <JCHEM_REFRACTIVITY>
216.64200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12Z,13R,25Z)-5,16,21,32,33,36-hexabromo-4,13,20-trihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.061   0.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.808  -0.548   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.005  -1.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.562  -1.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.259  -0.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.525   0.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.183   2.401   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.966   3.806   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.740   4.738   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.935   6.266   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.095   4.919   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.168   6.149   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.478   5.699   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.985   6.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.571   6.096   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.096   5.558   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.605   6.042   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.808   5.062   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.532   3.502   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.044   2.990   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.879   4.000   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0       9.751   1.478   0.000  0.00  0.00          Br+0
HETATM   23  O   UNK     0      12.574   2.263   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337   0.869   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.640  -0.534   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.373  -1.941   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.960  -1.838   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.707  -0.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.904   0.839   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.671   2.174   0.000  0.00  0.00           O+0
HETATM   31 Br   UNK     0      17.246  -0.448   0.000  0.00  0.00          Br+0
HETATM   32  C   UNK     0      12.716  -3.430   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.933  -4.835   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      10.804  -5.948   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.420  -6.728   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.017  -8.148   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.913  -7.165   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       8.111  -8.692   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       9.532  -9.285   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.328  -7.125   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.803  -6.587   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.020  -5.029   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.855  -4.019   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.366  -4.530   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.325  -3.291   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.091  -6.091   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.294  -7.071   0.000  0.00  0.00           C+0
HETATM   48 Br   UNK     0       0.648  -6.628   0.000  0.00  0.00          Br+0
HETATM   49 Br   UNK     0       4.148  -2.507   0.000  0.00  0.00          Br+0
HETATM   50  O   UNK     0       6.048  -8.639   0.000  0.00  0.00           O+0
HETATM   51 Br   UNK     0      13.251   5.599   0.000  0.00  0.00          Br+0
HETATM   52  O   UNK     0      -1.772  -3.203   0.000  0.00  0.00           O+0
HETATM   53 Br   UNK     0      -3.348  -0.581   0.000  0.00  0.00          Br+0
CONECT    1    2    6                                                       
CONECT    2    1    3   53                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   51                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   26   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   50                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44    4                                                       
CONECT   46   44   47   48                                                  
CONECT   47   46   41                                                       
CONECT   48   46                                                            
CONECT   49   43                                                            
CONECT   50   40                                                            
CONECT   51   18                                                            
CONECT   52    3                                                            
CONECT   53    2                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₆Br₆N₄O₉

Average Mass

1114.0250 Da

Monoisotopic Mass

1107.68001 Da

IUPAC Name

(12Z,13R,25Z)-5,16,21,32,33,36-hexabromo-4,13,20-trihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

O\N=C1\CC2=CC(OC3=C(Br)C=C(C=C3Br)[C@@H](O)\C(=N\O)C(=O)NCCC3=CC(Br)=C(O)C(OC4=C(Br)C=C(CCNC1=O)C=C4Br)=C3)=C(O)C(Br)=C2

InChI Identifier

InChI=1S/C34H26Br6N4O9/c35-18-5-15-2-4-42-34(49)27(44-51)28(45)17-12-22(39)32(23(40)13-17)53-26-11-16(8-19(36)30(26)47)9-24(43-50)33(48)41-3-1-14-6-20(37)31(21(38)7-14)52-25(10-15)29(18)46/h5-8,10-13,28,45-47,50-51H,1-4,9H2,(H,41,48)(H,42,49)/b43-24-,44-27-/t28-/m1/s1

InChI Key

MHAGECXZXFMEGD-NOQNPNMDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ianthella quadrangulata	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	6.29	ALOGPS
logP	9.02	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	216.64 m³·mol⁻¹	ChemAxon
Polarizability	82.85 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Bastadin 24 (NP0076233)

MOL for NP0076233 ((-)-Bastadin 24)

3D MOL for NP0076233 ((-)-Bastadin 24)

3D SDF for NP0076233 ((-)-Bastadin 24)

3D-SDF for NP0076233 ((-)-Bastadin 24)

PDB for NP0076233 ((-)-Bastadin 24)

3D PDB for NP0076233 ((-)-Bastadin 24)

SMILES for NP0076233 ((-)-Bastadin 24)

INCHI for NP0076233 ((-)-Bastadin 24)

Structure for NP0076233 ((-)-Bastadin 24)

3D Structure for NP0076233 ((-)-Bastadin 24)