NP-MRD: Showing NP-Card for Anabaenopeptin B (NP0071963)

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Record Information

Version

2.0

Created at

2022-04-28 17:21:20 UTC

Updated at

2022-04-28 17:21:20 UTC

NP-MRD ID

NP0071963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anabaenopeptin B

Description

ANABAENOPEPTIN B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Anabaenopeptin B is found in Anabaena flos-aquae NRC525-17, Anabaena sp. 202A2/41, Anabaena sp. 90, Oscillatoria agardhii 97, Oscillatoria agardhii CYA128, Planktothrix agardhii and Planktothrix rubescens. Anabaenopeptin B was first documented in 2008 (PMID: 19680862). Based on a literature review a small amount of articles have been published on ANABAENOPEPTIN B (PMID: 35121419) (PMID: 34822537).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219212D          

 60 62  0  0  1  0            999 V2000
    0.6753   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3427    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    0.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 20 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 16 37  1  1  0  0  0
 37 38  1  0  0  0  0
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  4 59  1  1  0  0  0
  3 60  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282219212D          

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  4 59  1  1  0  0  0
  3 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17,20-23H2,1-4H3,(H,44,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H4,42,43,45)(H2,48,49,60)/t25-,29+,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
ZDOVFDLIJJGVQM-APNXPRSCSA-N

> <FORMULA>
C41H60N10O9

> <MOLECULAR_WEIGHT>
836.992

> <EXACT_MASS>
836.454473552

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
88.94133259221178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-1.0501418393528406

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.502591979895458

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7603320455483065

> <JCHEM_PKA_STRONGEST_BASIC>
11.73259954986229

> <JCHEM_POLAR_SURFACE_AREA>
297.27

> <JCHEM_REFRACTIVITY>
230.53289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-carbamimidamidopentanoic acid

> <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       1.261  -0.626   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.686  -0.043   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       0.230   0.518   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.000   1.852   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.506   1.532   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.176   0.145   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.017  -3.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.050  -4.648   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.266  -5.447   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.233  -6.987   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.549  -7.786   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.899  -7.045   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.933  -5.505   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.616  -4.706   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.216  -7.844   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      13.337  -3.080   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      20.005  -2.310   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      22.673  -2.310   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      21.339  -4.620   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.374   3.259   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.302   0.357   0.000  0.00  0.00           C+0
CONECT    1    2    3   24                                                  
CONECT    2    1                                                            
CONECT    3    1    4   60                                                  
CONECT    4    3    5   59                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   37                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    1   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
CONECT   34   20   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   16   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   41   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52    8   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
CONECT   59    4                                                            
CONECT   60    3                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₀N₁₀O₉

Average Mass

836.9920 Da

Monoisotopic Mass

836.45447 Da

IUPAC Name

(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-carbamimidamidopentanoic acid

Traditional Name

(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-carbamimidamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17,20-23H2,1-4H3,(H,44,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H4,42,43,45)(H2,48,49,60)/t25-,29+,30-,31-,32-,33-/m0/s1

InChI Key

ZDOVFDLIJJGVQM-APNXPRSCSA-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
Anabaena flos-aquae NRC525-17	Plant	KNApSAcK
Anabaena sp. 202A2/41	Plant	KNApSAcK
Anabaena sp. 90	Plant	KNApSAcK
Oscillatoria agardhii 97	-	KNApSAcK
Oscillatoria agardhii CYA128	-	KNApSAcK
Planktothrix agardhii	LOTUS Database	35616633
Planktothrix rubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Carbonic acid derivative
Secondary carboxylic acid amide
Urea
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.56	ALOGPS
logP	-1.1	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-0.76	ChemAxon
pKa (Strongest Basic)	11.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	297.27 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	230.53 m³·mol⁻¹	ChemAxon
Polarizability	88.94 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

C00031597

Chemspider ID

8593493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10418061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

You L, Tong X, Te SH, Tran NH, Bte Sukarji NH, He Y, Gin KY: Multi-class secondary metabolites in cyanobacterial blooms from a tropical water body: Distribution patterns and real-time prediction. Water Res. 2022 Apr 1;212:118129. doi: 10.1016/j.watres.2022.118129. Epub 2022 Jan 29. [PubMed:35121419 ]
Le KTN, Goitom E, Trigui H, Sauve S, Prevost M, Dorner S: The Effects of Ferric Sulfate (Fe2(SO4)3) on the Removal of Cyanobacteria and Cyanotoxins: A Mesocosm Experiment. Toxins (Basel). 2021 Oct 23;13(11). pii: toxins13110753. doi: 10.3390/toxins13110753. [PubMed:34822537 ]
Ferranti P, Fabbrocino S, Cerulo MG, Bruno M, Serpe L, Gallo P: Characterisation of biotoxins produced by a cyanobacteria bloom in Lake Averno using two LC-MS-based techniques. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2008 Dec;25(12):1530-7. doi: 10.1080/02652030802136196. [PubMed:19680862 ]

Showing NP-Card for Anabaenopeptin B (NP0071963)

MOL for NP0071963 (Anabaenopeptin B)

3D MOL for NP0071963 (Anabaenopeptin B)

3D SDF for NP0071963 (Anabaenopeptin B)

3D-SDF for NP0071963 (Anabaenopeptin B)

PDB for NP0071963 (Anabaenopeptin B)

3D PDB for NP0071963 (Anabaenopeptin B)

SMILES for NP0071963 (Anabaenopeptin B)

INCHI for NP0071963 (Anabaenopeptin B)

Structure for NP0071963 (Anabaenopeptin B)

3D Structure for NP0071963 (Anabaenopeptin B)