NP-MRD: Showing NP-Card for 5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione (NP0145661)

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Record Information

Version

2.0

Created at

2022-09-02 00:54:29 UTC

Updated at

2022-09-02 00:54:29 UTC

NP-MRD ID

NP0145661

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione

Description

5,14,17,26,29-Pentahydroxy-12-(1-hydroxyethyl)-27-[(1H-indol-3-yl)methyl]-3,15-bis(2-methylpropyl)-24-(propan-2-yl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]Tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione is found in Phakellia fusca. 5,14,17,26,29-Pentahydroxy-12-(1-hydroxyethyl)-27-[(1H-indol-3-yl)methyl]-3,15-bis(2-methylpropyl)-24-(propan-2-yl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]Tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504502D          

 65 70  0  0  0  0            999 V2000
    5.8629   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1143    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    2.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3529    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0549    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4999    4.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

134139  0  0  0  0  0  0  0  0999 V2000
    0.3606    6.9447   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5780    3.3123    2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161504502D          

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M  END
> <DATABASE_ID>
NP0145661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C2CCCN2C(=O)C(NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(NC1=O)C(C)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H69N9O9/c1-25(2)21-32-40(58)53-39(28(7)57)47(65)56-20-12-17-37(56)44(62)51-34(22-26(3)4)45(63)54-18-10-15-35(54)42(60)50-33(23-29-24-48-31-14-9-8-13-30(29)31)41(59)52-38(27(5)6)46(64)55-19-11-16-36(55)43(61)49-32/h8-9,13-14,24-28,32-39,48,57H,10-12,15-23H2,1-7H3,(H,49,61)(H,50,60)(H,51,62)(H,52,59)(H,53,58)

> <INCHI_KEY>
HOQHZAISJNVLMZ-UHFFFAOYSA-N

> <FORMULA>
C47H69N9O9

> <MOLECULAR_WEIGHT>
904.123

> <EXACT_MASS>
903.521824838

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
96.58311144143916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(1-hydroxyethyl)-27-[(1H-indol-3-yl)methyl]-3,15-bis(2-methylpropyl)-24-(propan-2-yl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriacontan-2,5,11,14,17,23,26,29-octone

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.0463137069999981

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.998986279434183

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.524380079667571

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937307102337545

> <JCHEM_POLAR_SURFACE_AREA>
242.45

> <JCHEM_REFRACTIVITY>
239.45730000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(1-hydroxyethyl)-27-(1H-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriacontan-2,5,11,14,17,23,26,29-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      10.944  -0.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.484  -0.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.227  -1.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.280   1.211   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.537   2.560   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.333   3.878   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.812   3.450   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.181   1.955   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.923   4.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.459   4.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.039   5.832   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.875   7.478   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.554   6.012   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.902   6.756   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.402   6.406   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.933   8.295   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      15.615   9.092   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.043  10.571   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.538  10.940   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.976  11.681   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.404  13.161   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.899  13.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.076  12.537   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      19.384  13.350   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      19.015  14.845   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.880  16.120   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.208  17.505   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.672  17.617   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.808  16.342   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.479  14.956   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.481  11.312   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.737  12.661   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.534  13.979   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.198  12.692   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.190  13.856   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.771  13.258   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.893  11.288   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      10.401  11.374   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       8.922  11.802   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.109  13.110   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.812  10.735   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.332  11.163   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.963  12.658   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.484  13.086   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.074  13.725   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       8.181   9.239   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       6.832   8.496   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.514   9.292   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.801   6.956   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.637   5.949   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.235   4.530   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.205   4.652   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       8.119   6.160   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       7.691   4.681   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.383   3.868   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.758   3.570   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      10.254   3.939   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      10.997   2.591   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.201   1.272   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.330   2.091   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.398   0.981   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.835   1.722   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      18.282   9.039   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.312  10.578   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.600   8.242   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   63                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   25                                                  
CONECT   31   20   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57    5   59                                                  
CONECT   59   58                                                            
CONECT   60   56   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   16   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₆₉N₉O₉

Average Mass

904.1230 Da

Monoisotopic Mass

903.52182 Da

IUPAC Name

12-(1-hydroxyethyl)-27-[(1H-indol-3-yl)methyl]-3,15-bis(2-methylpropyl)-24-(propan-2-yl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriacontan-2,5,11,14,17,23,26,29-octone

Traditional Name

12-(1-hydroxyethyl)-27-(1H-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriacontan-2,5,11,14,17,23,26,29-octone

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C2CCCN2C(=O)C(NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(NC1=O)C(C)O)C(C)C

InChI Identifier

InChI=1S/C47H69N9O9/c1-25(2)21-32-40(58)53-39(28(7)57)47(65)56-20-12-17-37(56)44(62)51-34(22-26(3)4)45(63)54-18-10-15-35(54)42(60)50-33(23-29-24-48-31-14-9-8-13-30(29)31)41(59)52-38(27(5)6)46(64)55-19-11-16-36(55)43(61)49-32/h8-9,13-14,24-28,32-39,48,57H,10-12,15-23H2,1-7H3,(H,49,61)(H,50,60)(H,51,62)(H,52,59)(H,53,58)

InChI Key

HOQHZAISJNVLMZ-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
Phakellia fusca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	2.03	ALOGPS
logP	1.05	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.52	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	242.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	239.46 m³·mol⁻¹	ChemAxon
Polarizability	96.58 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

85125212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione (NP0145661)

MOL for NP0145661 (5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione)

3D MOL for NP0145661 (5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione)

3D SDF for NP0145661 (5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione)

3D-SDF for NP0145661 (5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione)

PDB for NP0145661 (5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione)

3D PDB for NP0145661 (5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione)

SMILES for NP0145661 (5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione)

INCHI for NP0145661 (5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione)

Structure for NP0145661 (5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione)

3D Structure for NP0145661 (5,14,17,26,29-pentahydroxy-12-(1-hydroxyethyl)-27-(1h-indol-3-ylmethyl)-24-isopropyl-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁸,²²]tritriaconta-4,13,16,25,28-pentaene-2,11,23-trione)