NP-MRD: Showing NP-Card for 3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione (NP0242904)

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Record Information

Version

2.0

Created at

2022-09-07 03:20:02 UTC

Updated at

2022-09-07 03:20:03 UTC

NP-MRD ID

NP0242904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione

Description

23-[(2R,3S,4S,5S,6R)-6-({[(2S,4S,5S)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-21-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]Tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. 3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione is found in Actinomadura melliaura. Based on a literature review very few articles have been published on 23-[(2R,3S,4S,5S,6R)-6-({[(2S,4S,5S)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-21-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]Tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205202D          

 47 54  0  0  1  0            999 V2000
    5.5470   -8.2496    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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M  END


  Mrv1652309072205202D          

 47 54  0  0  1  0            999 V2000
    5.5470   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -7.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -7.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8062   -6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1931   -7.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -6.1258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8501   -5.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -5.5737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0762   -4.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -5.5873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -3.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -3.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127   -4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590   -4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -4.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -4.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -4.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -1.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -5.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   -6.6357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9885   -6.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016   -6.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863   -6.5935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9994   -6.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840   -6.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3971   -5.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9555   -7.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7401   -7.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424   -7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5578   -7.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  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
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  2  0  0  0  0
 28 29  1  0  0  0  0
 17 29  2  0  0  0  0
  9 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 40 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@@H]1CO[C@H]1C[C@H](O)[C@@H](N)CO1)N1C2=C(C3=C1C(Cl)=CC=C3)C1=C(C(=O)N(C)C1=O)C1=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H33ClN4O9/c1-37-31(42)23-21-13-6-3-4-9-17(13)36-25(21)27-22(24(23)32(37)43)14-7-5-8-15(34)26(14)38(27)33-29(41)28(40)30(44-2)19(47-33)12-46-20-10-18(39)16(35)11-45-20/h3-9,16,18-20,28-30,33,36,39-41H,10-12,35H2,1-2H3/t16-,18-,19+,20-,28-,29-,30+,33+/m0/s1

> <INCHI_KEY>
GZGADZPEYFVGGH-WWPLQNTASA-N

> <FORMULA>
C33H33ClN4O9

> <MOLECULAR_WEIGHT>
665.1

> <EXACT_MASS>
664.1936064

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
67.07728442341778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
23-[(2R,3S,4S,5S,6R)-6-({[(2S,4S,5S)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-21-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaene-12,14-dione

> <JCHEM_LOGP>
1.8625195096666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.126412759889284

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.366387605686743

> <JCHEM_PKA_STRONGEST_BASIC>
9.169435928860445

> <JCHEM_POLAR_SURFACE_AREA>
181.73

> <JCHEM_REFRACTIVITY>
167.75230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
23-[(2R,3S,4S,5S,6R)-6-({[(2S,4S,5S)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-21-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaene-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.354 -15.399   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.890 -14.923   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.570 -13.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.105 -12.941   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.960 -13.972   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.785 -11.435   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.320 -10.959   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.929 -10.404   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.609  -8.898   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.202  -8.272   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.795  -8.898   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       4.634 -10.430   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       3.549  -7.993   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.710  -6.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.117  -5.835   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.363  -6.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.869  -6.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.639  -5.086   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.179  -5.086   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.949  -6.420   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.456  -6.740   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.702  -5.835   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.109  -6.461   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.270  -7.993   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.024  -8.898   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.617  -8.272   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      11.210  -8.898   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.179  -7.754   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.639  -7.754   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.655  -3.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.120  -3.146   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       9.409  -2.716   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.409  -1.176   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.164  -3.622   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.699  -3.146   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.394 -10.880   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.714 -12.387   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.179 -12.862   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.323 -11.832   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.788 -12.308   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.932 -11.277   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.397 -11.753   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.541 -10.723   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.717 -13.260   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      18.182 -13.736   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      15.572 -14.290   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.108 -13.814   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   36                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   34                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   20   29                                                  
CONECT   29   28   17    9                                                  
CONECT   30   19   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   18   35                                                  
CONECT   35   34                                                            
CONECT   36    8   37                                                       
CONECT   37   36    3   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   40                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₃ClN₄O₉

Average Mass

665.1000 Da

Monoisotopic Mass

664.19361 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@@H]1CO[C@H]1C[C@H](O)[C@@H](N)CO1)N1C2=C(C3=C1C(Cl)=CC=C3)C1=C(C(=O)N(C)C1=O)C1=C2NC2=CC=CC=C12

InChI Identifier

InChI=1S/C33H33ClN4O9/c1-37-31(42)23-21-13-6-3-4-9-17(13)36-25(21)27-22(24(23)32(37)43)14-7-5-8-15(34)26(14)38(27)33-29(41)28(40)30(44-2)19(47-33)12-46-20-10-18(39)16(35)11-45-20/h3-9,16,18-20,28-30,33,36,39-41H,10-12,35H2,1-2H3/t16-,18-,19+,20-,28-,29-,30+,33+/m0/s1

InChI Key

GZGADZPEYFVGGH-WWPLQNTASA-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
Actinomadura melliaura sp.	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
Phthalimide
N-glycosyl compound
Glycosyl compound
N-alkylindole
Isoindolone
Isoindole or derivatives
Isoindoline
Indole
Benzenoid
Substituted pyrrole
Oxane
Carboxylic acid imide, n-substituted
Monosaccharide
Aryl halide
Aryl chloride
Heteroaromatic compound
Pyrrole
Carboxylic acid imide
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Amine
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	1.86	ChemAxon
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	167.75 m³·mol⁻¹	ChemAxon
Polarizability	67.08 Å³	ChemAxon
Number of Rings	8	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

162979347

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0242904 (3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

3D MOL for NP0242904 (3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

3D SDF for NP0242904 (3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

3D-SDF for NP0242904 (3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

PDB for NP0242904 (3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

3D PDB for NP0242904 (3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

SMILES for NP0242904 (3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

INCHI for NP0242904 (3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

Structure for NP0242904 (3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

3D Structure for NP0242904 (3-[(2r,3s,4s,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)