NP-MRD: Showing NP-Card for 22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene (NP0306007)

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Record Information

Version

2.0

Created at

2022-09-10 22:13:37 UTC

Updated at

2022-09-10 22:13:37 UTC

NP-MRD ID

NP0306007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene

Description

22-Methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]Pentacosa-4,6(14),8,10,12,18,20(25),21,23-nonaene belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom. 22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene is found in Trigonostemon bonianus. 22-Methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]Pentacosa-4,6(14),8,10,12,18,20(25),21,23-nonaene is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515152D          

 27 32  0  0  0  0            999 V2000
    0.5380   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -1.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330   -1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214   -1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3205   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -1.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
 11 27  1  0  0  0  0
 23 27  1  0  0  0  0
M  END

     RDKit          3D

 47 52  0  0  0  0  0  0  0  0999 V2000
    5.8351    1.8995    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489    1.6750   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    0.9107   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.7066   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -0.0577   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -0.6014   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -0.3641    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.4029    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.7512    2.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -1.3028    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -1.5427    1.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -1.6921    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -0.5769    1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    0.0398    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.2239   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.5789   -1.6357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.3615   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    2.3537   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954    3.0028   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    2.6793    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    1.6842    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    1.0587    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -1.2174   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -1.8927   -2.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -2.7872   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -2.8881   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.5472    0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1073    0.9665    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    2.4524   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773    2.5332    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    1.1500   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.2109   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    0.5492    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -1.5890    3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -1.9326    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.6084    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    0.1975    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.9382    2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.5911   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    2.5827   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    3.7885   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6215    3.1736    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975    1.4031    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -3.7914   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -2.5059   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -3.7447   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -2.9749   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
  8  3  1  0
 27 11  1  0
 27  6  1  0
 22 14  1  0
 27 23  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
M  END


  Mrv1533004241515152D          

 27 32  0  0  0  0            999 V2000
    0.5380   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -1.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330   -1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214   -1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3205   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -1.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
 11 27  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(=C1)N=CN1CCC3=C(NC4=CC=CC=C34)C3=NCCC213

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N4O/c1-27-14-6-7-17-19(12-14)24-13-26-11-8-16-15-4-2-3-5-18(15)25-20(16)21-22(17,26)9-10-23-21/h2-7,12-13,25H,8-11H2,1H3

> <INCHI_KEY>
AOBQIVNHKSDJGP-UHFFFAOYSA-N

> <FORMULA>
C22H20N4O

> <MOLECULAR_WEIGHT>
356.429

> <EXACT_MASS>
356.16371128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03270454170318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.8766402730000014

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.827801625694715

> <JCHEM_PKA_STRONGEST_BASIC>
6.950409641389669

> <JCHEM_POLAR_SURFACE_AREA>
52.98

> <JCHEM_REFRACTIVITY>
107.6657

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.004  -1.655   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.065  -2.771   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.562  -2.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.623  -3.527   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.557  -1.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.496  -0.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.999  -0.934   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.164   1.232   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.543   1.979   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.759   0.910   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.157   1.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.534   0.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.854  -0.638   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.876  -1.828   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.704  -3.126   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.195  -2.738   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.480  -3.587   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.857  -2.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.950  -1.361   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.665  -0.513   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.287  -1.201   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.336  -1.804   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.468  -3.076   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.990  -2.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.944  -1.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.394  -0.586   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   14   17                                                  
CONECT   23   15   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    6   11   23                                             
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀N₄O

Average Mass

356.4290 Da

Monoisotopic Mass

356.16371 Da

IUPAC Name

22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene

Traditional Name

22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(=C1)N=CN1CCC3=C(NC4=CC=CC=C34)C3=NCCC213

InChI Identifier

InChI=1S/C22H20N4O/c1-27-14-6-7-17-19(12-14)24-13-26-11-8-16-15-4-2-3-5-18(15)25-20(16)21-22(17,26)9-10-23-21/h2-7,12-13,25H,8-11H2,1H3

InChI Key

AOBQIVNHKSDJGP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trigonostemon bonianus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroloazepines

Sub Class

Not Available

Direct Parent

Pyrroloazepines

Alternative Parents

Substituents

Diazanaphthalene
3-alkylindole
Quinazoline
Pyrroloazepine
Indole
Indole or derivatives
Anisole
Alkyl aryl ether
Azepine
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrroline
Ketimine
Amidine
Formamidine
Carboxylic acid amidine
Ether
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Imine
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.54	ALOGPS
logP	2.88	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	6.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.98 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	107.67 m³·mol⁻¹	ChemAxon
Polarizability	39.03 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

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

136265047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene (NP0306007)

MOL for NP0306007 (22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene)

3D MOL for NP0306007 (22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene)

3D SDF for NP0306007 (22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene)

3D-SDF for NP0306007 (22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene)

PDB for NP0306007 (22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene)

3D PDB for NP0306007 (22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene)

SMILES for NP0306007 (22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene)

INCHI for NP0306007 (22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene)

Structure for NP0306007 (22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene)

3D Structure for NP0306007 (22-methoxy-4,7,17,19-tetraazahexacyclo[15.8.0.0¹,⁵.0⁶,¹⁴.0⁸,¹³.0²⁰,²⁵]pentacosa-4,6(14),8,10,12,18,20,22,24-nonaene)