NP-MRD: Showing NP-Card for (12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde (NP0155625)

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Record Information

Version

2.0

Created at

2022-09-02 12:43:26 UTC

Updated at

2022-09-02 12:43:27 UTC

NP-MRD ID

NP0155625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde

Description

(12E)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2(7),3,5,9-tetraene-10-carbaldehyde belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton (12E)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2(7),3,5,9-tetraene-10-carbaldehyde is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004271515312D          

 24 28  0  0  0  0            999 V2000
    0.8812   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    0.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677   -2.0643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119   -1.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -0.0221    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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
   -4.9694    0.1005   -2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   -0.5864   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.4878   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -1.2141    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -1.7399    0.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -1.6159    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -0.1737    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    0.0265    0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2927    1.3150   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    1.4454   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    2.6892   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    2.7980   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    0.3432   -1.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0392   -0.6053   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -1.0841   -0.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8280    2.2042   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.4514    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.8224    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    0.8940    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -0.4255    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -1.3760    0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -0.9453    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -0.7813    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    0.1351    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    1.1330   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418   -0.3943   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -0.0170   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -1.2283   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.5539    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -2.0262    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -1.8028    2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -2.3310    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -0.0829    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.4746    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    3.5233    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    0.6897   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -1.4336   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    0.0557   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312   -1.8663   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    3.2205   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.8719   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    1.1719    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -0.4157   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5699   -0.1752    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788   -1.7702    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -1.8475    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8 24  1  0
 24 23  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
 23 20  1  0
 24 17  1  0
  8  9  1  0
  3 13  1  0
  8 15  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 19 42  1  0
 18 41  1  0
 16 40  1  0
 11 35  1  0
 13 36  1  6
 14 37  1  0
 14 38  1  0
 15 39  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 23 46  1  0
  4 29  1  0
  4 30  1  0
  2 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END


  Mrv1533004271515312D          

 24 28  0  0  0  0            999 V2000
    0.8812   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    0.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677   -2.0643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119   -1.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -0.0221    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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2NC3=C(C=O)C4CC5N(CCC35C2=C1)C\C4=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O2/c1-3-12-10-22-7-6-20-16-8-13(24-2)4-5-17(16)21-19(20)15(11-23)14(12)9-18(20)22/h3-5,8,11,14,18,21H,6-7,9-10H2,1-2H3/b12-3-

> <INCHI_KEY>
HGYZMLFMOQSVFN-BASWHVEKSA-N

> <FORMULA>
C20H22N2O2

> <MOLECULAR_WEIGHT>
322.408

> <EXACT_MASS>
322.168127956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84740500261816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12E)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
1.235140595333334

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.098619989167474

> <JCHEM_PKA_STRONGEST_BASIC>
8.443486668546864

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
97.3764

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12E)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-15         0                                  
HETATM    1  C   UNK     0       1.645  -4.874   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.184  -4.915   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.990  -3.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.256  -2.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.061  -0.936   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.600  -0.977   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.695   0.112   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.113  -0.552   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.614   0.224   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.617   1.764   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.952   2.532   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.115  -0.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.378  -1.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.431  -2.588   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.206  -3.853   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.883  -4.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.607  -3.834   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.971  -2.205   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.334  -2.331   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.529  -3.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.782  -3.452   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.219  -1.849   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.721  -1.511   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.180  -0.041   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    8   14   19                                             
CONECT   19   18    6   20                                                  
CONECT   20   19    3                                                       
CONECT   21   15   22                                                       
CONECT   22   21   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂N₂O₂

Average Mass

322.4080 Da

Monoisotopic Mass

322.16813 Da

IUPAC Name

(12E)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde

Traditional Name

(12E)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC=C2NC3=C(C=O)C4CC5N(CCC35C2=C1)C\C4=C\C

InChI Identifier

InChI=1S/C20H22N2O2/c1-3-12-10-22-7-6-20-16-8-13(24-2)4-5-17(16)21-19(20)15(11-23)14(12)9-18(20)22/h3-5,8,11,14,18,21H,6-7,9-10H2,1-2H3/b12-3-

InChI Key

HGYZMLFMOQSVFN-BASWHVEKSA-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 strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Carbazole
Indole or derivatives
Indolizidine
Dihydroindole
Anisole
Secondary aliphatic/aromatic amine
Aralkylamine
Alkyl aryl ether
Piperidine
Benzenoid
N-alkylpyrrolidine
Vinylogous amide
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Enamine
Ether
Azacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Aldehyde
Carbonyl group
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
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	ALOGPS
logP	1.24	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	16.1	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.38 m³·mol⁻¹	ChemAxon
Polarizability	35.85 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde (NP0155625)

MOL for NP0155625 ((12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde)

3D MOL for NP0155625 ((12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde)

3D SDF for NP0155625 ((12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde)

3D-SDF for NP0155625 ((12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde)

PDB for NP0155625 ((12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde)

3D PDB for NP0155625 ((12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde)

SMILES for NP0155625 ((12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde)

INCHI for NP0155625 ((12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde)

Structure for NP0155625 ((12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde)

3D Structure for NP0155625 ((12e)-12-ethylidene-4-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carbaldehyde)