NP-MRD: Showing NP-Card for n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid (NP0300938)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 13:37:14 UTC

Updated at

2022-09-10 13:37:14 UTC

NP-MRD ID

NP0300938

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid

Description

CHEMBL4741653 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 CHEMBL4741653.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102215372D          

 35 41  0  0  1  0            999 V2000
    3.1931   -7.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -6.9328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6347   -6.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -5.5737    0.0000 C   0  0  1  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
    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
    5.0408   -1.4552    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   -6.6357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9885   -6.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   -7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -7.9525    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
    4.7624   -7.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  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
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
 12 24  2  0  0  0  0
  5 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 30 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END

     RDKit          3D

 59 65  0  0  0  0  0  0  0  0999 V2000
    2.7511    3.0229   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.5844   -0.2488 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6763    0.9868   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.1563    0.2904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4503   -0.9428   -0.3032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -2.1502   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -2.8867   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -4.1037   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -4.5301   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -3.7665   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -2.5807   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -1.6077   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -1.5099   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -0.3808   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    0.6263    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    1.8324    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    2.3738    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    3.6187    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    4.2583    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    3.6781    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    2.4446    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    1.6500    0.8277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    0.5477    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.5953   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070   -0.5187   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -1.7758   -1.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -2.3569   -1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -3.5748   -2.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -0.7194    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    0.2835    1.7651 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6678   -0.0236    1.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -1.0664    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -2.2163    1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    1.6893    1.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2010    2.5053    1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    3.0848   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    3.4225   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    3.7106    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    1.1745   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.2141    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -2.5542   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -4.6930   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -5.4744   -2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -4.1327   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    1.8286    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545    4.0456    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    5.2263    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    4.2161    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    1.9664    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571    0.2790   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130   -0.5691    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -4.4148   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -1.6403    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -0.6818   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    0.1042    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -1.0894    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -2.4922    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    2.1055    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    2.7243    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
  4  5  1  0
  5  6  1  0
  6 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 11 12  1  0
 12 24  2  0
 24 23  1  0
 23 15  2  0
 15 14  1  0
 14 13  2  0
 13 27  1  0
 27 28  1  0
 27 26  2  0
 26 25  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 34  2  1  0
 24  5  1  0
 22 23  1  0
  7  6  2  0
 13 12  1  0
 21 16  1  0
 25 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  4 40  1  1
 29 53  1  0
 29 54  1  0
 30 55  1  1
 32 56  1  0
 33 57  1  0
 34 58  1  1
 35 59  1  0
 10 44  1  0
  9 43  1  0
  8 42  1  0
  7 41  1  0
 28 52  1  0
 25 50  1  0
 25 51  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
M  END


  Mrv1652309102215372D          

 35 41  0  0  1  0            999 V2000
    3.1931   -7.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -6.9328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6347   -6.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -5.5737    0.0000 C   0  0  1  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
    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
    5.0408   -1.4552    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   -6.6357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9885   -6.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   -7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -7.9525    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
    4.7624   -7.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  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
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
 12 24  2  0  0  0  0
  5 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 30 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0300938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@H](C[C@@H](N=CO)[C@H]1O)N1C2=C(C=CC=C2)C2=C1C1=C(C3=C2C(O)=NC3)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N4O4/c1-13-26(33)18(29-12-32)10-20(35-13)31-19-9-5-3-7-15(19)22-23-16(11-28-27(23)34)21-14-6-2-4-8-17(14)30-24(21)25(22)31/h2-9,12-13,18,20,26,30,33H,10-11H2,1H3,(H,28,34)(H,29,32)/t13-,18+,20+,26-/m0/s1

> <INCHI_KEY>
PWDMDSRARYDKBY-VCPAMCLESA-N

> <FORMULA>
C27H24N4O4

> <MOLECULAR_WEIGHT>
468.513

> <EXACT_MASS>
468.179755269

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.89123355337924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,6R)-3-hydroxy-6-{12-hydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,12,15,17,19,21-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid

> <JCHEM_LOGP>
3.3169886697929023

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.83941870827375

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.385134416332118

> <JCHEM_PKA_STRONGEST_BASIC>
5.053266201610087

> <JCHEM_POLAR_SURFACE_AREA>
115.36000000000001

> <JCHEM_REFRACTIVITY>
130.5747

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,6R)-3-hydroxy-6-{12-hydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,12,15,17,19,21-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       5.960 -13.972   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.105 -12.941   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.785 -11.435   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.929 -10.404   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.609  -8.898   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.202  -8.272   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.795  -8.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.549  -7.993   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.710  -6.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.117  -5.835   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.363  -6.740   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.869  -6.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.639  -5.086   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.179  -5.086   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.949  -6.420   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.456  -6.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.702  -5.835   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.109  -6.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.270  -7.993   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.024  -8.898   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.617  -8.272   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      11.210  -8.898   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.179  -7.754   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.639  -7.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.655  -3.622   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.409  -2.716   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.164  -3.622   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.699  -3.146   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.394 -10.880   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.714 -12.387   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.179 -12.862   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.499 -14.369   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.963 -14.845   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.570 -13.417   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.890 -14.923   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   15   24                                                  
CONECT   24   23   12    5                                                  
CONECT   25   14   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   13   28                                                  
CONECT   28   27                                                            
CONECT   29    4   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   30    2   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₄N₄O₄

Average Mass

468.5130 Da

Monoisotopic Mass

468.17976 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](C[C@@H](N=CO)[C@H]1O)N1C2=C(C=CC=C2)C2=C1C1=C(C3=C2C(O)=NC3)C2=CC=CC=C2N1

InChI Identifier

InChI=1S/C27H24N4O4/c1-13-26(33)18(29-12-32)10-20(35-13)31-19-9-5-3-7-15(19)22-23-16(11-28-27(23)34)21-14-6-2-4-8-17(14)30-24(21)25(22)31/h2-9,12-13,18,20,26,30,33H,10-11H2,1H3,(H,28,34)(H,29,32)/t13-,18+,20+,26-/m0/s1

InChI Key

PWDMDSRARYDKBY-VCPAMCLESA-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
N-alkylindole
Isoindolone
Isoindole or derivatives
Isoindoline
Indole
Benzenoid
Substituted pyrrole
Oxane
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

146683948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid (NP0300938)

MOL for NP0300938 (n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid)

3D MOL for NP0300938 (n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid)

3D SDF for NP0300938 (n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid)

3D-SDF for NP0300938 (n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid)

PDB for NP0300938 (n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid)

3D PDB for NP0300938 (n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid)

SMILES for NP0300938 (n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid)

INCHI for NP0300938 (n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid)

Structure for NP0300938 (n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid)

3D Structure for NP0300938 (n-[(2s,3r,4r,6r)-3-hydroxy-6-{12-hydroxy-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-decaen-3-yl}-2-methyloxan-4-yl]carboximidic acid)