NP-MRD: Showing NP-Card for (4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione (NP0161083)

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Record Information

Version

2.0

Created at

2022-09-02 19:10:53 UTC

Updated at

2022-09-02 19:10:53 UTC

NP-MRD ID

NP0161083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione

Description

Jasplakinolide, also known as jaspamide, 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. (4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione is found in Jaspis splendens. (4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione was first documented in 2021 (PMID: 34721399). Based on a literature review a small amount of articles have been published on jasplakinolide (PMID: 35279903) (PMID: 36048143) (PMID: 35330686) (PMID: 35300996).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221102D          

 47 50  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 34 78  1  0
 23 70  1  0
 13 64  1  1
 12 62  1  0
 12 63  1  0
 15 65  1  0
 16 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
M  END


  Mrv1652309022221102D          

 47 50  0  0  1  0            999 V2000
    2.8514   -3.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -4.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -3.6295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7472   -3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -2.3713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9928   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -2.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -0.4590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1031    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    1.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560   -0.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142   -0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -1.6852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5662   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112   -0.0616    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    0.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113   -2.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -3.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -3.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6973   -2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -4.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -3.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -4.9952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4845   -5.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  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  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  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
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
 30 35  1  0  0  0  0
 24 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
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  4  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
  2 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@H](C)\C=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/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22+,23-,24-,30+,31+/m0/s1

> <INCHI_KEY>
GQWYWHOHRVVHAP-HZIRKPFGSA-N

> <FORMULA>
C36H45BrN4O6

> <MOLECULAR_WEIGHT>
709.682

> <EXACT_MASS>
708.252248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.73337987162034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R,10S,13R,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
6.682293146333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.452150219716345

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3694278449151716

> <JCHEM_PKA_STRONGEST_BASIC>
2.3537051821989285

> <JCHEM_POLAR_SURFACE_AREA>
147.81

> <JCHEM_REFRACTIVITY>
185.06440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R,10S,13R,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.323  -7.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.653  -8.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.122  -8.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.802  -6.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.395  -6.149   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.135  -6.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.725  -4.426   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.720  -3.260   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.232  -4.106   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.707  -2.642   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.677  -1.497   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.214  -2.321   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.690  -0.857   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.659   0.288   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.153  -0.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.122   1.112   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.598   2.577   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.568   3.721   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.105   2.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.135   1.752   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.185  -0.754   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      11.226  -1.681   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.257  -0.537   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.751  -3.146   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.257  -2.826   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.733  -1.361   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.828  -0.115   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0      10.288  -0.115   0.000  0.00  0.00          Br+0
HETATM   29  N   UNK     0      12.733   1.131   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.197   0.655   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.531   1.425   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.865   0.655   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.865  -0.885   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.531  -1.655   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.197  -0.885   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      11.781  -4.290   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      13.287  -3.970   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.305  -5.755   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.336  -6.899   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.799  -6.075   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.768  -4.931   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       9.323  -7.540   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       7.817  -7.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.786  -6.715   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.341  -9.324   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.371 -10.469   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.834  -9.645   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21   13   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   26   30                                                  
CONECT   36   24   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
Jaspamide	MeSH

Chemical Formula

C₃₆H₄₅BrN₄O₆

Average Mass

709.6820 Da

Monoisotopic Mass

708.25225 Da

IUPAC Name

(4R,7R,10S,13R,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione

Traditional Name

(4R,7R,10S,13R,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H](C)\C=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/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22+,23-,24-,30+,31+/m0/s1

InChI Key

GQWYWHOHRVVHAP-HZIRKPFGSA-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
Jaspis splendens	LOTUS Database	35616633

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
Pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organobromide
Organohalogen compound
Organic oxide
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	5.33	ALOGPS
logP	6.68	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	2.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	185.06 m³·mol⁻¹	ChemAxon
Polarizability	71.73 Å³	ChemAxon
Number of Rings	4	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

Not Available

KNApSAcK ID

C00026975

Chemspider ID

4940936

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6436289

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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 ]
Kullmer F, Veprek NA, Borowiak M, Nasufovic V, Barutzki S, Thorn-Seshold O, Arndt HD, Trauner D: Next Generation Opto-Jasplakinolides Enable Local Remodeling of Actin Networks. Angew Chem Int Ed Engl. 2022 Nov 25;61(48):e202210220. doi: 10.1002/anie.202210220. Epub 2022 Oct 26. [PubMed:36048143 ]
Fong CH, Lu L, Chen LL, Yeung ML, Zhang AJ, Zhao H, Yuen KY, To KK: Interferon-gamma inhibits influenza A virus cellular attachment by reducing sialic acid cluster size. iScience. 2022 Mar 6;25(4):104037. doi: 10.1016/j.isci.2022.104037. eCollection 2022 Apr 15. [PubMed:35330686 ]
Eom YS, Shah FH, Kim SJ: Sulforaphane induces cell differentiation, melanogenesis and also inhibit the proliferation of melanoma cells. Eur J Pharmacol. 2022 Apr 15;921:174894. doi: 10.1016/j.ejphar.2022.174894. Epub 2022 Mar 14. [PubMed:35300996 ]
LOTUS database [Link]

Showing NP-Card for (4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione (NP0161083)

MOL for NP0161083 ((4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

3D MOL for NP0161083 ((4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

3D SDF for NP0161083 ((4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

3D-SDF for NP0161083 ((4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

PDB for NP0161083 ((4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

3D PDB for NP0161083 ((4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

SMILES for NP0161083 ((4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

INCHI for NP0161083 ((4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

Structure for NP0161083 ((4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)

3D Structure for NP0161083 ((4r,7r,10s,13r,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-5,11,15-triene-2,9-dione)