NP-MRD: Showing NP-Card for (4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one (NP0211024)

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Record Information

Version

2.0

Created at

2022-09-05 09:06:41 UTC

Updated at

2022-09-05 09:06:41 UTC

NP-MRD ID

NP0211024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Jaspamide M, also known as jaspakinolide m, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Jaspamide M 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. (4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one is found in Jaspis splendens. Based on a literature review very few articles have been published on jaspamide M.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211062D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309052211062D          

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   -0.2440   -0.7724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7961   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -0.0421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9713    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    1.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6722    1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    3.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    0.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -0.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.7282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2440   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -2.6067    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -3.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919   -1.5128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399   -2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -2.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -1.9544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0780   -1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -2.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -2.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -1.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -3.0090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6768   -3.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -2.8375    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  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  4  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211024

> <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@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/C35H43BrN4O6/c1-19-14-20(2)16-22(4)46-31(42)18-29(24-10-12-25(41)13-11-24)39-35(45)30(40-34(44)23(5)37-33(43)21(3)15-19)17-27-26-8-6-7-9-28(26)38-32(27)36/h6-14,20-23,29-30,38,41H,15-18H2,1-5H3,(H,37,43)(H,39,45)(H,40,44)/b19-14+/t20-,21-,22-,23-,29+,30+/m0/s1

> <INCHI_KEY>
MCCCWOHEVPWUGJ-PKWVKXEBSA-N

> <FORMULA>
C35H43BrN4O6

> <MOLECULAR_WEIGHT>
695.655

> <EXACT_MASS>
694.236598

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.9622620667767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
6.734212296862528

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.163960200997493

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1867894473898852

> <JCHEM_PKA_STRONGEST_BASIC>
3.5257382188869206

> <JCHEM_POLAR_SURFACE_AREA>
160.09

> <JCHEM_REFRACTIVITY>
180.68940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.733  -2.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.558  -3.718   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.776  -2.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.456  -1.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.486  -0.297   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.076  -1.281   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.257  -0.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.813   1.396   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.763  -0.399   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.794   0.746   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.318   2.210   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.300   0.426   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.331   1.570   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.855   3.035   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.348   3.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.872   4.819   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.903   5.964   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.427   7.428   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.409   5.644   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.885   4.179   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.837   1.250   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.313  -0.215   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.819  -0.535   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.282  -1.359   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.789  -1.679   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.265  -3.144   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.359  -4.390   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0       7.895  -4.866   0.000  0.00  0.00          Br+0
HETATM   29  N   UNK     0      10.265  -5.636   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.729  -5.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.063  -5.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.397  -5.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.397  -3.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.063  -2.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.729  -3.620   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       8.758  -2.824   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.728  -3.968   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.252  -5.433   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.221  -3.648   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.746  -2.184   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.191  -4.793   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.685  -4.472   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.209  -3.008   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.654  -5.617   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.130  -7.082   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.148  -5.297   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
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                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
Jaspakinolide m	ChEBI

Chemical Formula

C₃₅H₄₃BrN₄O₆

Average Mass

695.6550 Da

Monoisotopic Mass

694.23660 Da

IUPAC Name

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

Traditional Name

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

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@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/C35H43BrN4O6/c1-19-14-20(2)16-22(4)46-31(42)18-29(24-10-12-25(41)13-11-24)39-35(45)30(40-34(44)23(5)37-33(43)21(3)15-19)17-27-26-8-6-7-9-28(26)38-32(27)36/h6-14,20-23,29-30,38,41H,15-18H2,1-5H3,(H,37,43)(H,39,45)(H,40,44)/b19-14+/t20-,21-,22-,23-,29+,30+/m0/s1

InChI Key

MCCCWOHEVPWUGJ-PKWVKXEBSA-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organobromine compound (CHEBI:66115 )
cyclodepsipeptide (CHEBI:66115 )
macrocycle (CHEBI:66115 )

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	6.73	ChemAxon
pKa (Strongest Acidic)	2.19	ChemAxon
pKa (Strongest Basic)	3.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	160.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	180.69 m³·mol⁻¹	ChemAxon
Polarizability	68.96 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

Not Available

Chemspider ID

26346258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25180964

PDB ID

Not Available

ChEBI ID

66115

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one (NP0211024)

MOL for NP0211024 ((4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one)

3D MOL for NP0211024 ((4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one)

3D SDF for NP0211024 ((4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one)

3D-SDF for NP0211024 ((4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one)

PDB for NP0211024 ((4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one)

3D PDB for NP0211024 ((4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one)

SMILES for NP0211024 ((4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one)

INCHI for NP0211024 ((4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one)

Structure for NP0211024 ((4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one)

3D Structure for NP0211024 ((4r,7r,10s,13s,15e,17r,19s)-7-[(2-bromo-1h-indol-3-yl)methyl]-6,9,12-trihydroxy-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadeca-5,8,11,15-tetraen-2-one)