NP-MRD: Showing NP-Card for shermilamine F (NP0043706)

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Record Information

Version

2.0

Created at

2021-06-21 01:02:27 UTC

Updated at

2021-06-30 00:19:33 UTC

NP-MRD ID

NP0043706

Secondary Accession Numbers

None

Natural Product Identification

Common Name

shermilamine F

Provided By

JEOL Database JEOL Logo

Description

Shermilamine F belongs to the class of organic compounds known as pyrido[2,3,4-kl]acridines. These are organic heterocyclic compounds with a structure based on the pyrido[2,3,4-kl]acridine skeleton. shermilamine F is found in Cystodytes violatinctus. shermilamine F was first documented in 2013 (PMID: 23961991). Based on a literature review very few articles have been published on Shermilamine F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103023D          

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     RDKit          3D

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  Mrv1652306212103023D          

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   -3.3390    1.6952    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    3.3475    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -0.3159   -3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.2008   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.1616    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   -2.3777    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -4.7451    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -5.4086   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -3.7446   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    3.2733   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    6.6401   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    5.5783   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 27  1  0  0  0  0
 19 10  2  0  0  0  0
 21 26  2  0  0  0  0
 19 20  1  0  0  0  0
 26 25  1  0  0  0  0
 17 16  2  0  0  0  0
 25 24  2  0  0  0  0
 18 13  2  0  0  0  0
 24 23  1  0  0  0  0
 13 14  1  0  0  0  0
 23 22  2  0  0  0  0
 22 21  1  0  0  0  0
 14 15  2  0  0  0  0
 28 29  2  0  0  0  0
 15 16  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
  9  8  1  0  0  0  0
 17 26  1  0  0  0  0
  8  7  1  0  0  0  0
 21 20  1  0  0  0  0
  7  5  1  0  0  0  0
 17 18  1  0  0  0  0
  5  3  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  5  6  2  0  0  0  0
 19 18  1  0  0  0  0
  3  2  2  0  0  0  0
 12 27  1  0  0  0  0
  2  1  1  0  0  0  0
 20 46  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 27 51  1  0  0  0  0
 25 50  1  0  0  0  0
 24 49  1  0  0  0  0
 23 48  1  0  0  0  0
 22 47  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  7 39  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  2 35  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])C1=C2N([H])C3=C(C([H])=C([H])C([H])=C3[H])C3=C([H])C([H])=NC(C4=C1SC([H])([H])C(=O)N4[H])=C23

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O2S/c1-3-13(2)24(30)26-11-9-16-20-19-15(14-6-4-5-7-17(14)27-20)8-10-25-21(19)22-23(16)31-12-18(29)28-22/h3-8,10,27H,9,11-12H2,1-2H3,(H,26,30)(H,28,29)/b13-3+

> <INCHI_KEY>
FYLUWBJINWEXIB-QLKAYGNNSA-N

> <FORMULA>
C24H22N4O2S

> <MOLECULAR_WEIGHT>
430.53

> <EXACT_MASS>
430.146347138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03430235199316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-methyl-N-(2-{16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-1(20),3(8),4,6,9,11,13(21),14(19)-octaen-20-yl}ethyl)but-2-enamide

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.272483163

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.540438556377179

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.668585799389621

> <JCHEM_PKA_STRONGEST_BASIC>
4.5816092882818245

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
126.10459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-N-(2-{16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-1(20),3(8),4,6,9,11,13(21),14(19)-octaen-20-yl}ethyl)but-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.4179   -2.6508    3.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -1.4998    3.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.1592    3.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -1.8562    4.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.0016    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -0.0964    2.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    1.1407    3.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    2.3840    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    2.3705    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    2.0350    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    3.0335   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    2.6905   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    1.3730   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    1.1086   -2.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.1604   -2.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.2137   -2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.9690   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.3689   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    0.7029   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -0.3459    0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -1.6915   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -2.6618    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -3.9970   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -4.3665   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -3.4021   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -2.0458   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    3.6474   -1.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    5.0047   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    5.7128   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    5.5978   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    4.7186    0.3680 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -2.2794    4.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -3.2877    4.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -3.2779    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -0.9272    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -1.1271    5.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -2.5552    5.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611   -2.4133    4.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    1.1370    3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571    2.6166    3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    3.1583    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    1.6952    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    3.3475    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -0.3159   -3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.2008   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.1616    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   -2.3777    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -4.7451    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -5.4086   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -3.7446   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    3.2733   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    6.6401   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    5.5783   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 31  1  0
 31 30  1  0
 30 28  1  0
 28 27  1  0
 19 10  2  0
 21 26  2  0
 19 20  1  0
 26 25  1  0
 17 16  2  0
 25 24  2  0
 18 13  2  0
 24 23  1  0
 13 14  1  0
 23 22  2  0
 22 21  1  0
 14 15  2  0
 28 29  2  0
 15 16  1  0
 10  9  1  0
 12 11  2  0
  9  8  1  0
 17 26  1  0
  8  7  1  0
 21 20  1  0
  7  5  1  0
 17 18  1  0
  5  3  1  0
 10 11  1  0
  3  4  1  0
 12 13  1  0
  5  6  2  0
 19 18  1  0
  3  2  2  0
 12 27  1  0
  2  1  1  0
 20 46  1  0
 15 44  1  0
 16 45  1  0
 30 52  1  0
 30 53  1  0
 27 51  1  0
 25 50  1  0
 24 49  1  0
 23 48  1  0
 22 47  1  0
  9 42  1  0
  9 43  1  0
  8 40  1  0
  8 41  1  0
  7 39  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  2 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.418  -2.651   3.763  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.435  -1.500   3.336  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.647  -1.159   3.815  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.426  -1.856   4.886  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.361  -0.002   3.198  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.526  -0.096   2.827  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.613   1.141   3.092  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.152   2.384   2.575  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.499   2.370   1.079  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.326   2.035   0.166  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.416   3.034  -0.251  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.662   2.691  -1.091  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.891   1.373  -1.502  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.963   1.109  -2.281  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.167  -0.160  -2.678  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.345  -1.214  -2.332  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.232  -0.969  -1.521  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.004   0.369  -1.094  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.113   0.703  -0.268  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.982  -0.346   0.098  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.799  -1.692  -0.270  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.707  -2.662   0.177  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.539  -3.997  -0.178  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.466  -4.367  -0.981  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.558  -3.402  -1.431  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.702  -2.046  -1.087  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.601   3.647  -1.539  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.511   5.005  -1.452  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.447   5.713  -1.826  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.193   5.598  -1.025  0.00  0.00           C+0
HETATM   31  S   UNK     0      -0.542   4.719   0.368  0.00  0.00           S+0
HETATM   32  H   UNK     0       1.363  -2.279   4.171  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.051  -3.288   4.515  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.646  -3.278   2.894  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.013  -0.927   2.510  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.833  -1.127   5.596  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.820  -2.555   5.467  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.261  -2.413   4.449  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.663   1.137   3.440  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.057   2.617   3.149  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.413   3.158   2.801  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.339   1.695   0.889  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.913   3.348   0.800  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.040  -0.316  -3.306  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.593  -2.201  -2.701  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.759  -0.162   0.724  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.546  -2.378   0.808  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.246  -4.745   0.172  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.333  -5.409  -1.261  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.262  -3.745  -2.054  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.427   3.273  -2.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.351   6.640  -0.732  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.492   5.578  -1.878  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1   35                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   36   37   38                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5   39                                                  
CONECT    8    9    7   40   41                                             
CONECT    9   10    8   42   43                                             
CONECT   10   19    9   11                                                  
CONECT   11   31   12   10                                                  
CONECT   12   11   13   27                                                  
CONECT   13   18   14   12                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   17   15   45                                                  
CONECT   17   16   26   18                                                  
CONECT   18   13   17   19                                                  
CONECT   19   10   20   18                                                  
CONECT   20   19   21   46                                                  
CONECT   21   26   22   20                                                  
CONECT   22   23   21   47                                                  
CONECT   23   24   22   48                                                  
CONECT   24   25   23   49                                                  
CONECT   25   26   24   50                                                  
CONECT   26   21   25   17                                                  
CONECT   27   28   12   51                                                  
CONECT   28   30   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31   28   52   53                                             
CONECT   31   11   30                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   30                                                            
CONECT   53   30                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

RDKit          3D

53 57  0  0  0  0  0  0  0  0999 V2000
    0.4179   -2.6508    3.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -1.4998    3.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.1592    3.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -1.8562    4.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.0016    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -0.0964    2.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    1.1407    3.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    2.3840    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    2.3705    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    2.0350    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    3.0335   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    2.6905   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    1.3730   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    1.1086   -2.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.1604   -2.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.2137   -2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.9690   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.3689   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    0.7029   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -0.3459    0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -1.6915   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -2.6618    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -3.9970   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -4.3665   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -3.4021   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -2.0458   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    3.6474   -1.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    5.0047   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    5.7128   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    5.5978   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    4.7186    0.3680 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -2.2794    4.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -3.2877    4.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -3.2779    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -0.9272    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -1.1271    5.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -2.5552    5.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611   -2.4133    4.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    1.1370    3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571    2.6166    3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    3.1583    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    1.6952    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    3.3475    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -0.3159   -3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.2008   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.1616    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   -2.3777    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -4.7451    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -5.4086   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -3.7446   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    3.2733   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    6.6401   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    5.5783   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 31  1  0
 31 30  1  0
 30 28  1  0
 28 27  1  0
 19 10  2  0
 21 26  2  0
 19 20  1  0
 26 25  1  0
 17 16  2  0
 25 24  2  0
 18 13  2  0
 24 23  1  0
 13 14  1  0
 23 22  2  0
 22 21  1  0
 14 15  2  0
 28 29  2  0
 15 16  1  0
 10  9  1  0
 12 11  2  0
  9  8  1  0
 17 26  1  0
  8  7  1  0
 21 20  1  0
  7  5  1  0
 17 18  1  0
  5  3  1  0
 10 11  1  0
  3  4  1  0
 12 13  1  0
  5  6  2  0
 19 18  1  0
  3  2  2  0
 12 27  1  0
  2  1  1  0
 20 46  1  0
 15 44  1  0
 16 45  1  0
 30 52  1  0
 30 53  1  0
 27 51  1  0
 25 50  1  0
 24 49  1  0
 23 48  1  0
 22 47  1  0
  9 42  1  0
  9 43  1  0
  8 40  1  0
  8 41  1  0
  7 39  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  2 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₂₂N₄O₂S

Average Mass

430.5300 Da

Monoisotopic Mass

430.14635 Da

IUPAC Name

(2E)-2-methyl-N-(2-{16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-1(20),3(8),4,6,9,11,13(21),14(19)-octaen-20-yl}ethyl)but-2-enamide

Traditional Name

(2E)-2-methyl-N-(2-{16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-1(20),3(8),4,6,9,11,13(21),14(19)-octaen-20-yl}ethyl)but-2-enamide

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])C1=C2N([H])C3=C(C([H])=C([H])C([H])=C3[H])C3=C([H])C([H])=NC(C4=C1SC([H])([H])C(=O)N4[H])=C23

InChI Identifier

InChI=1S/C24H22N4O2S/c1-3-13(2)24(30)26-11-9-16-20-19-15(14-6-4-5-7-17(14)27-20)8-10-25-21(19)22-23(16)31-12-18(29)28-22/h3-8,10,27H,9,11-12H2,1-2H3,(H,26,30)(H,28,29)/b13-3+

InChI Key

FYLUWBJINWEXIB-QLKAYGNNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Cystodytes violatinctus	JEOL database	Bontemps, N., et al, J. Nat. Prod. 76, 1801 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrido[2,3,4-kl]acridines. These are organic heterocyclic compounds with a structure based on the pyrido[2,3,4-kl]acridine skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Pyrido[2,3,4-kl]acridines

Alternative Parents

Substituents

Pyrido[2,3,4-kl]acridine
Benzothiazine
Naphthyridine
Aryl thioether
Alkylarylthioether
Para-thiazine
N-acyl-amine
Pyridine
Benzenoid
Heteroaromatic compound
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Thioether
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	3.44	ALOGPS
logP	3.27	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	4.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.1 m³·mol⁻¹	ChemAxon
Polarizability	46.03 Å³	ChemAxon
Number of Rings	5	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

29784955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73346122

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bontemps N, Gattacceca F, Long C, Thomas OP, Banaigs B: Additional cytotoxic pyridoacridine alkaloids from the ascidian Cystodytes violatinctus and biogenetic considerations. J Nat Prod. 2013 Sep 27;76(9):1801-5. doi: 10.1021/np400284z. Epub 2013 Aug 20. [PubMed:23961991 ]
Bontemps, N., et al. (2013). Bontemps, N., et al, J. Nat. Prod. 76, 1801 (2013). J. Nat. Prod..

Showing NP-Card for shermilamine F (NP0043706)

MOL for NP0043706 (shermilamine F)

3D MOL for NP0043706 (shermilamine F)

3D SDF for NP0043706 (shermilamine F)

3D-SDF for NP0043706 (shermilamine F)

PDB for NP0043706 (shermilamine F)

3D PDB for NP0043706 (shermilamine F)

SMILES for NP0043706 (shermilamine F)

INCHI for NP0043706 (shermilamine F)

Structure for NP0043706 (shermilamine F)

3D Structure for NP0043706 (shermilamine F)