NP-MRD: Showing NP-Card for 5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol (NP0252599)

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Record Information

Version

2.0

Created at

2022-09-07 16:09:47 UTC

Updated at

2022-09-07 16:09:47 UTC

NP-MRD ID

NP0252599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol

Description

CHEMBL422107 belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review very few articles have been published on CHEMBL422107.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218092D          

 27 32  0  0  0  0            999 V2000
    4.5522    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    2.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582   -1.2285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -1.2285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
 18 27  2  0  0  0  0
M  END

     RDKit          3D

 38 43  0  0  0  0  0  0  0  0999 V2000
    2.0410    3.5236    0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    2.8478    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    3.4457    0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    2.5496    0.2510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0317    2.7147    1.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    1.2435    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    1.4246    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.3085   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    0.1547   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    0.9770   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    0.4477   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.9113   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -1.7532   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -3.4586   -0.5891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -1.2230   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.8687   -0.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.9546   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -1.1359   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -2.1937   -0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -1.7931   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -2.5213   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -4.2736   -0.2292 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031   -1.8664    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -0.4797    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    0.2688    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -0.4058    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.0082    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    3.8390    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    2.8361   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    3.6532    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    2.0248   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584    1.0902   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -1.2620   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -2.9037   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -3.1823   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270   -2.4547    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034   -0.0346    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    1.3349    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2  7  1  0
  7  6  2  0
  6 27  1  0
 27 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 17  1  0
 17  8  2  0
  8  9  1  0
  9 15  2  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
  6  4  1  0
 26 27  1  0
 16 17  1  0
  8  7  1  0
 10  9  1  0
 26 20  1  0
  5 30  1  0
  4 29  1  6
  1 28  1  0
 19 35  1  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
 16 34  1  0
 12 33  1  0
 11 32  1  0
 10 31  1  0
M  END


  Mrv1652309072218092D          

 27 32  0  0  0  0            999 V2000
    4.5522    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    2.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582   -1.2285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -1.2285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0252599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1N=C(O)C2=C1C1=C(NC3=C(Cl)C=CC=C13)C1=C2C2=C(N1)C(Cl)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H11Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,19,23-24,26H,(H,25,27)

> <INCHI_KEY>
WGAFRSXCWMBYJY-UHFFFAOYSA-N

> <FORMULA>
C20H11Cl2N3O2

> <MOLECULAR_WEIGHT>
396.23

> <EXACT_MASS>
395.022832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9467525984827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,21-dichloro-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),13,17(22),18,20-decaene-12,14-diol

> <JCHEM_LOGP>
4.697538762

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.33944627744804

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.950239960565137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0690042504083062

> <JCHEM_POLAR_SURFACE_AREA>
84.4

> <JCHEM_REFRACTIVITY>
104.5773

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,21-dichloro-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),13,17(22),18,20-decaene-12,14-diol

> <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  O   UNK     0       8.497   4.991   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.033   4.515   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.787   5.420   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.541   4.515   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.076   4.991   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.017   3.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.557   3.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.327   1.717   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.833   1.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.079   2.302   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.486   1.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.647   0.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.401  -0.762   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      10.562  -2.293   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       8.994  -0.135   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.587  -0.762   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.557   0.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.017   0.383   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.986  -0.762   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.580  -0.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.173  -0.762   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       1.012  -2.293   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0      -0.073   0.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.495   2.302   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.741   1.396   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.247   1.717   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    8   18                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26    6   18                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₁Cl₂N₃O₂

Average Mass

396.2300 Da

Monoisotopic Mass

395.02283 Da

IUPAC Name

5,21-dichloro-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),13,17(22),18,20-decaene-12,14-diol

Traditional Name

5,21-dichloro-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),13,17(22),18,20-decaene-12,14-diol

CAS Registry Number

Not Available

SMILES

OC1N=C(O)C2=C1C1=C(NC3=C(Cl)C=CC=C13)C1=C2C2=C(N1)C(Cl)=CC=C2

InChI Identifier

InChI=1S/C20H11Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,19,23-24,26H,(H,25,27)

InChI Key

WGAFRSXCWMBYJY-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 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
Isoindolone
Indole
Isoindoline
Isoindole or derivatives
Aryl chloride
Aryl halide
Benzenoid
Heteroaromatic compound
Pyrrole
Lactam
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Alkanolamine
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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
logP	4.7	ChemAxon
pKa (Strongest Acidic)	6.95	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	84.4 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	104.58 m³·mol⁻¹	ChemAxon
Polarizability	39.95 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

409603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

465961

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol (NP0252599)

MOL for NP0252599 (5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol)

3D MOL for NP0252599 (5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol)

3D SDF for NP0252599 (5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol)

3D-SDF for NP0252599 (5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol)

PDB for NP0252599 (5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol)

3D PDB for NP0252599 (5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol)

SMILES for NP0252599 (5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol)

INCHI for NP0252599 (5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol)

Structure for NP0252599 (5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol)

3D Structure for NP0252599 (5,21-dichloro-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),12,17(22),18,20-decaene-12,14-diol)