NP-MRD: Showing NP-Card for 4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol (NP0257723)

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Record Information

Version

2.0

Created at

2022-09-07 22:55:47 UTC

Updated at

2022-09-07 22:55:48 UTC

NP-MRD ID

NP0257723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol

Description

4-{[5-(1H-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]Nonacosa-8,10,12,14,16,19,21,23,25,27-decaen-16-ol belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. 4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol is found in Streptomyces fradiae. Based on a literature review very few articles have been published on 4-{[5-(1H-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]Nonacosa-8,10,12,14,16,19,21,23,25,27-decaen-16-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200552D          

 49 59  0  0  0  0            999 V2000
    0.5738    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 17 63  1  0
 18 64  1  0
M  END


  Mrv1652309082200552D          

 49 59  0  0  0  0            999 V2000
    0.5738    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -2.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -1.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -1.1199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    1.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    5.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.8424    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  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
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
  7 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 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
 27 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 44  2  0  0  0  0
 44 45  1  0  0  0  0
 33 45  2  0  0  0  0
 26 45  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 34 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(CC2OC1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CN=C1O)N(C)C1=NC=C(S1)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H32N6O3S/c1-39-36(47-3)28(43(2)38-42-19-29(49-38)23-17-40-25-13-7-4-10-20(23)25)16-30(48-39)44-26-14-8-5-11-21(26)32-33-24(18-41-37(33)46)31-22-12-6-9-15-27(22)45(39)35(31)34(32)44/h4-15,17,19,28,30,36,40H,16,18H2,1-3H3,(H,41,46)

> <INCHI_KEY>
SOGUXZBEONSYNB-UHFFFAOYSA-N

> <FORMULA>
C39H32N6O3S

> <MOLECULAR_WEIGHT>
664.78

> <EXACT_MASS>
664.225660088

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
72.48413079983698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[5-(1H-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol

> <JCHEM_LOGP>
8.149181664666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.658885490058523

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.657006359363601

> <JCHEM_PKA_STRONGEST_BASIC>
3.9393012523650275

> <JCHEM_POLAR_SURFACE_AREA>
92.83

> <JCHEM_REFRACTIVITY>
189.37550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[5-(1H-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.071   0.570   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.335  -0.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.729   0.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.999  -0.612   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.886  -2.148   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.160  -3.014   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.500  -2.818   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.227  -4.334   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.701  -4.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.031  -3.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.485  -2.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.597  -3.949   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.954  -3.221   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.681  -1.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.624  -0.489   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.042   0.937   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.517   1.146   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.573  -0.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.155  -1.497   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       2.142  -2.091   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       6.411   0.157   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.597   1.877   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.195   2.043   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.807   2.016   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.269   1.921   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.518   3.691   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.023   4.273   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.639   3.596   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.638   4.456   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.532   5.993   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.851   6.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.129   5.809   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.674   6.255   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.514   7.576   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.054   7.581   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.917   6.204   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.461   5.783   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.723   6.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.118   6.016   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.253   4.482   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.991   3.599   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.596   4.249   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       7.067   3.562   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       6.093   4.876   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.516   4.950   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.526   9.047   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.989   9.527   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       5.277   9.948   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       4.034   9.039   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   14                                                  
CONECT   20   10    7                                                       
CONECT   21    4   22                                                       
CONECT   22   21   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23    3   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   45                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   45                                                  
CONECT   34   33   35   49                                                  
CONECT   35   34   36   46                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42   22   44                                                  
CONECT   44   43   36   45                                                  
CONECT   45   44   33   26                                                  
CONECT   46   35   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   34                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₃₂N₆O₃S

Average Mass

664.7800 Da

Monoisotopic Mass

664.22566 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1C(CC2OC1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CN=C1O)N(C)C1=NC=C(S1)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C39H32N6O3S/c1-39-36(47-3)28(43(2)38-42-19-29(49-38)23-17-40-25-13-7-4-10-20(23)25)16-30(48-39)44-26-14-8-5-11-21(26)32-33-24(18-41-37(33)46)31-22-12-6-9-15-27(22)45(39)35(31)34(32)44/h4-15,17,19,28,30,36,40H,16,18H2,1-3H3,(H,41,46)

InChI Key

SOGUXZBEONSYNB-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
Streptomyces fradiae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Indole
Isoindole
Isoindole or derivatives
Dialkylarylamine
2,5-disubstituted 1,3-thiazole
Oxane
Substituted pyrrole
Benzenoid
1,3-thiazol-2-amine
Azole
Thiazole
Cyclic carboximidic acid
Heteroaromatic compound
Pyrrole
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Dialkyl ether
Ether
Azacycle
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
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

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

78094794

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol (NP0257723)

MOL for NP0257723 (4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol)

3D MOL for NP0257723 (4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol)

3D SDF for NP0257723 (4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol)

3D-SDF for NP0257723 (4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol)

PDB for NP0257723 (4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol)

3D PDB for NP0257723 (4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol)

SMILES for NP0257723 (4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol)

INCHI for NP0257723 (4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol)

Structure for NP0257723 (4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol)

3D Structure for NP0257723 (4-{[5-(1h-indol-3-yl)-1,3-thiazol-2-yl](methyl)amino}-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-16-ol)