NP-MRD: Showing NP-Card for Jaspamide B (NP0068887)

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Record Information

Version

1.0

Created at

2022-04-28 14:09:54 UTC

Updated at

2022-04-28 14:09:54 UTC

NP-MRD ID

NP0068887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jaspamide B

Description

Jaspamide B, also known as jasplakinolide b, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Jaspamide B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Jaspamide B is found in Jaspis splendans and Jaspis splendens. It was first documented in 2021 (PMID: 34721399). Based on a literature review a significant number of articles have been published on jaspamide B (PMID: 33979555) (PMID: 35279903) (PMID: 34542854) (PMID: 34379448).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216092D          

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M  END

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M  END


  Mrv1652304282216092D          

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   -0.2815    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4496   -1.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5358   -2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -2.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -3.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -4.0209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2156   -4.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -5.3263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7945   -4.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -5.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -5.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -5.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -4.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4665   -3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -4.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -3.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3926   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -1.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -3.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -3.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -6.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -3.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    2.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    1.4265    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -1.8798    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
  8 10  1  0  0  0  0
 10 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 13 28  1  1  0  0  0
 11 29  1  1  0  0  0
  6 30  1  1  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
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
  2 37  1  6  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  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 41 46  2  0  0  0  0
 39 47  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@H](C)C(=O)C(=C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC2=C(Br)NC3=CC=CC=C23)C(=O)N[C@H](CC(=O)O1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H43BrN4O7/c1-19-15-21(3)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,39,42H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,29-,30-/m1/s1

> <INCHI_KEY>
ZPXZSAWIJKVCLD-JARXUDBDSA-N

> <FORMULA>
C36H43BrN4O7

> <MOLECULAR_WEIGHT>
723.665

> <EXACT_MASS>
722.231513

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
72.02671889732818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12,16-pentone

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.689702383333332

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.538331959700862

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.484569501120912

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2890828186274823

> <JCHEM_POLAR_SURFACE_AREA>
157.89999999999998

> <JCHEM_REFRACTIVITY>
183.66759999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12,16-pentone

> <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  N   UNK     0      -3.147  -2.699   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.827  -1.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.295  -1.031   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.525   0.302   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -0.669  -2.438   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.839  -3.190   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.000  -4.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.407  -5.348   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.653  -4.443   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.568  -6.879   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.975  -7.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.136  -9.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.890  -9.942   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.483  -9.316   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.644 -10.848   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.237 -10.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.398 -11.753   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.170  -9.595   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.331  -8.063   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.737  -7.437   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.983  -8.342   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.898  -5.905   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.305  -5.279   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.466  -3.747   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.886  -3.152   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.551  -6.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.085  -7.158   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.051 -11.474   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.221  -6.600   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.105  -2.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.977  -0.777   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.242   0.101   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.635  -0.556   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.763  -2.091   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.497  -2.969   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.900   0.322   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.857  -0.048   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.382   1.417   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.287   2.663   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -3.382   3.909   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.917   3.433   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.917   1.893   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.583   1.123   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.750   1.893   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.750   3.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.583   4.203   0.000  0.00  0.00           C+0
HETATM   47 Br   UNK     0      -5.827   2.663   0.000  0.00  0.00          Br+0
HETATM   48  C   UNK     0      -1.838  -3.509   0.000  0.00  0.00           C+0
CONECT    1    2   24   48                                                  
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23    1   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   19                                                            
CONECT   28   13                                                            
CONECT   29   11                                                            
CONECT   30    6   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33                                                            
CONECT   37    2   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   38   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   39                                                            
CONECT   48    1                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
Jasplakinolide b	ChEBI

Chemical Formula

C₃₆H₄₃BrN₄O₇

Average Mass

723.6650 Da

Monoisotopic Mass

722.23151 Da

IUPAC Name

(4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12,16-pentone

Traditional Name

(4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12,16-pentone

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H](C)C(=O)C(=C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC2=C(Br)NC3=CC=CC=C23)C(=O)N[C@H](CC(=O)O1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H43BrN4O7/c1-19-15-21(3)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,39,42H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,29-,30-/m1/s1

InChI Key

ZPXZSAWIJKVCLD-JARXUDBDSA-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
Jaspis splendans	-	KNApSAcK
Jaspis splendens	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Macrolide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Tertiary carboxylic acid amide
Pyrrole
Heteroaromatic compound
Lactam
Secondary carboxylic acid amide
Lactone
Carboxamide group
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Organobromide
Organohalogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organobromine compound (CHEBI:66105 )
cyclodepsipeptide (CHEBI:66105 )

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	4.14	ALOGPS
logP	4.69	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	157.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	183.67 m³·mol⁻¹	ChemAxon
Polarizability	72.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

C00026973

Chemspider ID

8922794

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10747466

PDB ID

Not Available

ChEBI ID

66105

Good Scents ID

Not Available

References

General References

Zhou K, Xia Y, Yang M, Xiao W, Zhao L, Hu R, Shoaib KM, Yan R, Dai K: Actin polymerization regulates glycoprotein Ibalpha shedding. Platelets. 2021 May 12:1-9. doi: 10.1080/09537104.2021.1922882. [PubMed:33979555 ]
Bonifacio BS, Bonfim-Melo A, Mortara RA, Ferreira ER: Successful invasion of Trypanosoma cruzi trypomastigotes is dependent on host cell actin cytoskeleton. J Eukaryot Microbiol. 2022 May;69(3):e12903. doi: 10.1111/jeu.12903. Epub 2022 Mar 31. [PubMed:35279903 ]
Carroll DJ, Cao Y, Bochner BS, O'Sullivan JA: Siglec-8 Signals Through a Non-Canonical Pathway to Cause Human Eosinophil Death In Vitro. Front Immunol. 2021 Oct 11;12:737988. doi: 10.3389/fimmu.2021.737988. eCollection 2021. [PubMed:34721399 ]
Holzinger A: Influencing the Actin Dynamics in Plant Cells by Jasplakinolide, Chondramides, Phalloidin, Cytochalasins, and Latrunculins. Methods Mol Biol. 2022;2364:177-198. doi: 10.1007/978-1-0716-1661-1_9. [PubMed:34542854 ]
Hurst V, Challa K, Shimada K, Gasser SM: Cytoskeleton integrity influences XRCC1 and PCNA dynamics at DNA damage. Mol Biol Cell. 2021 Oct 1;32(20):br6. doi: 10.1091/mbc.E20-10-0680. Epub 2021 Aug 11. [PubMed:34379448 ]

Showing NP-Card for Jaspamide B (NP0068887)

MOL for NP0068887 (Jaspamide B)

3D MOL for NP0068887 (Jaspamide B)

3D SDF for NP0068887 (Jaspamide B)

3D-SDF for NP0068887 (Jaspamide B)

PDB for NP0068887 (Jaspamide B)

3D PDB for NP0068887 (Jaspamide B)

SMILES for NP0068887 (Jaspamide B)

INCHI for NP0068887 (Jaspamide B)

Structure for NP0068887 (Jaspamide B)

3D Structure for NP0068887 (Jaspamide B)