NP-MRD: Showing NP-Card for 7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione (NP0212195)

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Record Information

Version

1.0

Created at

2022-09-05 10:47:01 UTC

Updated at

2022-09-05 10:47:01 UTC

NP-MRD ID

NP0212195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione

Description

7-[(2-Bromo-1H-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. 7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione is found in Jaspis splendens. 7-[(2-Bromo-1H-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507182D          

 48 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 33 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
M  END


  Mrv1533004251507182D          

 48 51  0  0  0  0            999 V2000
    0.6737   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -0.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411   -0.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -0.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -3.1768    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -3.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -3.5893    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
    6.9980   -2.3518    0.0000 C   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
    3.8850   -2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -2.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -1.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -3.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -3.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -4.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -5.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838   -4.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -4.0056    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 24 33  1  0  0  0  0
 28 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 37 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
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(C)C(=O)C(=C)CC(C)C(=O)NC(C)C(=O)N(C)C(CC2=C(Br)NC3=CC=CC=C23)C(=O)NC(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)

> <INCHI_KEY>
ZPXZSAWIJKVCLD-UHFFFAOYSA-N

> <FORMULA>
C36H43BrN4O7

> <MOLECULAR_WEIGHT>
723.665

> <EXACT_MASS>
722.231513

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
71.49304844464464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
12.538331959700859

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.484569501120912

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2890828186274823

> <JCHEM_POLAR_SURFACE_AREA>
157.89999999999998

> <JCHEM_REFRACTIVITY>
183.66760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.258  -2.799   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.082  -3.793   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.252  -3.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.931  -1.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.962  -0.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.600  -1.356   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.665  -2.469   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.781  -0.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.337   1.321   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.287  -0.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.318   0.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.842   2.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.824   0.350   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.300  -1.114   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.855   1.495   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.361   1.174   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.392   2.319   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.837  -0.290   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.343  -0.610   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       7.807  -1.435   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.400  -2.061   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.282  -2.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.789  -3.219   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.265  -4.684   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.359  -5.930   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0       7.819  -5.930   0.000  0.00  0.00          Br+0
HETATM   27  N   UNK     0      10.265  -7.176   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      11.729  -6.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.063  -7.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.397  -6.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.397  -5.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.063  -4.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.729  -5.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.252  -4.044   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.252  -5.584   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       5.746  -3.724   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       4.715  -4.868   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.209  -4.548   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.178  -5.692   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.654  -7.157   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.672  -5.372   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.191  -6.333   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.697  -6.653   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.173  -8.117   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.143  -9.262   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.619 -10.727   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.636  -8.942   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.161  -7.477   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   24   28                                                  
CONECT   34   22   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    2                                                       
CONECT   42   37   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₃BrN₄O₇

Average Mass

723.6650 Da

Monoisotopic Mass

722.23151 Da

IUPAC Name

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

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

CC1CC(C)C(=O)C(=C)CC(C)C(=O)NC(C)C(=O)N(C)C(CC2=C(Br)NC3=CC=CC=C23)C(=O)NC(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)

InChI Key

ZPXZSAWIJKVCLD-UHFFFAOYSA-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 hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	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	71.49 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85254415

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione (NP0212195)

MOL for NP0212195 (7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione)

3D MOL for NP0212195 (7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione)

3D SDF for NP0212195 (7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione)

3D-SDF for NP0212195 (7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione)

PDB for NP0212195 (7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione)

3D PDB for NP0212195 (7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione)

SMILES for NP0212195 (7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione)

INCHI for NP0212195 (7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione)

Structure for NP0212195 (7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione)

3D Structure for NP0212195 (7-[(2-bromo-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadeca-5,11-diene-2,9,16-trione)