NP-MRD: Showing NP-Card for 10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione (NP0154419)

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Record Information

Version

2.0

Created at

2022-09-02 11:13:25 UTC

Updated at

2022-09-02 11:13:25 UTC

NP-MRD ID

NP0154419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione

Description

10,18,24-Trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-[(1H-indol-3-yl)methyl]-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]Tetracosa-5,11,15,23-tetraene-2,9-dione belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on 10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-[(1H-indol-3-yl)methyl]-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]Tetracosa-5,11,15,23-tetraene-2,9-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213132D          

 54 60  0  0  0  0            999 V2000
   -0.8531   -1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
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  5 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  4  0  0  0
 31 37  1  0  0  0  0
 28 37  1  0  0  0  0
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 23 39  1  0  0  0  0
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M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
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   -2.7253   -2.8357   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
 39 94  1  0
M  END


  Mrv1652309022213132D          

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    5.6520   -5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046   -5.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736   -5.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262   -5.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952   -5.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -4.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006   -4.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5154   -3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 31 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  4  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 20 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC=CC1COC(C1O)C1C=CCC2C1C(=O)C(O)C(C)=CC(C)CC=CC1C(O)C(=C)C(C)C3C(CC4=CNC5=CC=CC=C45)N=C(O)C13C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H54N2O7/c1-6-7-8-14-28-23-54-42(40(28)50)31-16-12-17-32-36(31)41(51)38(48)25(3)20-24(2)13-11-18-33-39(49)27(5)26(4)37-35(47-44(53)45(33,37)43(32)52)21-29-22-46-34-19-10-9-15-30(29)34/h6-12,14-16,18-20,22,24,26,28,31-33,35-40,42,46,48-50H,5,13,17,21,23H2,1-4H3,(H,47,53)

> <INCHI_KEY>
NPKFMZBXJULNIQ-UHFFFAOYSA-N

> <FORMULA>
C45H54N2O7

> <MOLECULAR_WEIGHT>
734.934

> <EXACT_MASS>
734.393102087

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
83.10782146252535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-[(1H-indol-3-yl)methyl]-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0^{1,21}.0^{3,8}]tetracosa-5,11,15,23-tetraene-2,9-dione

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.869942547249727

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.731818245619777

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7246568133891267

> <JCHEM_PKA_STRONGEST_BASIC>
5.4043642795292985

> <JCHEM_POLAR_SURFACE_AREA>
152.43999999999997

> <JCHEM_REFRACTIVITY>
214.4556000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1H-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0^{1,21}.0^{3,8}]tetracosa-5,11,15,23-tetraene-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      -1.592  -2.888   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.129  -3.369   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.019  -2.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.703  -0.835   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.482  -2.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.818  -2.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.984  -0.527   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.393   0.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724  -0.680   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.872   0.347   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.250   1.756   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.881   3.161   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.980   4.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.448   4.254   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.817   2.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.718   1.600   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.959  -3.092   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.230  -4.302   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.093  -5.833   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.797  -4.331   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.419  -4.787   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.233  -5.740   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.828  -4.165   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.309  -2.702   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.816  -2.387   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.843  -3.535   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.362  -4.998   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.389  -6.146   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.921  -5.990   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.542  -7.399   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.395  -8.425   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.550  -9.958   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.955 -10.589   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.204  -9.688   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.609 -10.319   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.858  -9.418   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.063  -7.651   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.655  -8.273   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.855  -5.313   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.080  -6.644   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.566  -6.365   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.353  -8.307   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.805  -8.820   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.205  -9.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.520 -10.841   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.742  -8.853   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.594  -9.880   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.909 -11.387   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.131  -9.399   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.816  -7.891   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.964  -6.865   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.649  -5.357   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.186  -4.877   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.962  -5.903   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   11                                                  
CONECT   17    6   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    5   21   52                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   31   28   38                                                  
CONECT   38   37                                                            
CONECT   39   27   23   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   20   53                                                  
CONECT   53   52    2   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₅₄N₂O₇

Average Mass

734.9340 Da

Monoisotopic Mass

734.39310 Da

IUPAC Name

10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-[(1H-indol-3-yl)methyl]-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0^{1,21}.0^{3,8}]tetracosa-5,11,15,23-tetraene-2,9-dione

Traditional Name

10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1H-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0^{1,21}.0^{3,8}]tetracosa-5,11,15,23-tetraene-2,9-dione

CAS Registry Number

Not Available

SMILES

CC=CC=CC1COC(C1O)C1C=CCC2C1C(=O)C(O)C(C)=CC(C)CC=CC1C(O)C(=C)C(C)C3C(CC4=CNC5=CC=CC=C45)N=C(O)C13C2=O

InChI Identifier

InChI=1S/C45H54N2O7/c1-6-7-8-14-28-23-54-42(40(28)50)31-16-12-17-32-36(31)41(51)38(48)25(3)20-24(2)13-11-18-33-39(49)27(5)26(4)37-35(47-44(53)45(33,37)43(32)52)21-29-22-46-34-19-10-9-15-30(29)34/h6-12,14-16,18-20,22,24,26,28,31-33,35-40,42,46,48-50H,5,13,17,21,23H2,1-4H3,(H,47,53)

InChI Key

NPKFMZBXJULNIQ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
3-alkylindole
Isoindolone
Isoindole or derivatives
Isoindoline
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
2-pyrrolidone
Pyrrolidone
Heteroaromatic compound
Tetrahydrofuran
Pyrrolidine
Pyrrole
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	4.64	ALOGPS
logP	4.87	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	214.46 m³·mol⁻¹	ChemAxon
Polarizability	83.11 Å³	ChemAxon
Number of Rings	7	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

162995623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione (NP0154419)

MOL for NP0154419 (10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione)

3D MOL for NP0154419 (10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione)

3D SDF for NP0154419 (10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione)

3D-SDF for NP0154419 (10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione)

PDB for NP0154419 (10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione)

3D PDB for NP0154419 (10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione)

SMILES for NP0154419 (10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione)

INCHI for NP0154419 (10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione)

Structure for NP0154419 (10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione)

3D Structure for NP0154419 (10,18,24-trihydroxy-7-[3-hydroxy-4-(penta-1,3-dien-1-yl)oxolan-2-yl]-22-(1h-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.0¹,²¹.0³,⁸]tetracosa-5,11,15,23-tetraene-2,9-dione)