NP-MRD: Showing NP-Card for 14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one (NP0243950)

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Record Information

Version

2.0

Created at

2022-09-07 04:37:05 UTC

Updated at

2022-09-07 04:37:05 UTC

NP-MRD ID

NP0243950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one

Description

10-{14-Ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,11-tetraen-17-yl}-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,10-tetraen-9-one 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. 14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one is found in Strychnos icaja. Based on a literature review very few articles have been published on 10-{14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,11-tetraen-17-yl}-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,10-tetraen-9-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206372D          

 49 60  0  0  0  0            999 V2000
    4.8448   -5.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0243   -2.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3364    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    1.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  4  0  0  0
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  5  6  1  0  0  0  0
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  9 26  1  0  0  0  0
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  6 32  1  0  0  0  0
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 40 49  1  0  0  0  0
 33 49  1  0  0  0  0
M  END

     RDKit          3D

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 16 15  1  6
 15 14  1  0
 14 13  1  0
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 30 31  1  0
 28 10  1  0
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 11 12  1  0
 23 24  1  0
 24 25  2  0
 46  3  1  0
 49 45  1  0
 34 39  1  0
 24  7  1  0
 48  5  1  0
 10  9  1  0
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 12 16  1  0
 34 33  1  0
 17 22  1  0
 12 13  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  4 54  1  0
  4 55  1  0
  6 56  1  1
 32 78  1  0
 32 79  1  0
 48 90  1  6
 47 88  1  0
 47 89  1  0
 46 87  1  6
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 43 84  1  0
 43 85  1  0
 49 91  1  1
 38 83  1  0
 37 82  1  0
 36 81  1  0
 35 80  1  0
  8 57  1  0
  9 58  1  1
 26 71  1  1
 21 70  1  0
 20 69  1  0
 19 68  1  0
 18 67  1  0
 15 65  1  0
 15 66  1  0
 14 63  1  0
 14 64  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 10 59  1  1
 11 60  1  0
 11 61  1  0
 12 62  1  1
M  END


  Mrv1652309072206372D          

 49 60  0  0  0  0            999 V2000
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    4.6065   -4.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -4.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -3.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -2.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    1.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    1.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -4.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -5.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -6.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -6.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -6.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -6.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -5.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -4.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -5.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  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  1  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  1  0  0  0  0
 15 16  1  0  0  0  0
 12 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
  9 26  1  0  0  0  0
 16 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 33 48  1  0  0  0  0
 45 49  1  0  0  0  0
 40 49  1  0  0  0  0
 33 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C1CN2C(CC34C2CC1C1=CCC(=O)N(C31)C1=CC=CC=C41)C1=CC2C3N(C4=CC=CC=C4C33CCN4CC(=CCO)C2CC34)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H42N4O3/c1-2-23-22-44-34(20-42-31-8-4-5-9-32(31)45-37(48)12-11-25(38(42)45)26(23)19-36(42)44)29-17-28-27-18-35-41(14-15-43(35)21-24(27)13-16-47)30-7-3-6-10-33(30)46(39(28)41)40(29)49/h2-11,13,17,26-28,34-36,38-39,47H,12,14-16,18-22H2,1H3

> <INCHI_KEY>
WGKQKBZVYLWPHU-UHFFFAOYSA-N

> <FORMULA>
C42H42N4O3

> <MOLECULAR_WEIGHT>
650.823

> <EXACT_MASS>
650.325691228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
72.88028556929528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,11-tetraen-9-one

> <JCHEM_LOGP>
2.552236573000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.623830719091814

> <JCHEM_PKA_STRONGEST_BASIC>
9.467661901803424

> <JCHEM_POLAR_SURFACE_AREA>
67.33

> <JCHEM_REFRACTIVITY>
190.8345

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,11-tetraen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.044 -10.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.599  -8.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.099  -8.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.677  -6.765   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.102  -6.348   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.779  -5.421   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.765  -3.881   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.415  -3.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.340  -1.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.824  -0.799   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.551   0.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.495   1.235   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.715   2.495   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.040   3.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.319   2.477   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.957   0.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.587   0.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.432   2.243   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.970   2.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.661   0.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.816  -0.508   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.278  -0.420   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.162  -1.532   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.110  -3.098   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.432  -3.887   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.802  -0.787   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.137   2.089   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.292   0.484   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.792   0.137   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.242  -1.335   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.742  -1.682   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.497  -6.353   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.853  -7.972   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.234  -7.847   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.406  -6.549   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.133  -6.617   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.843  -7.983   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.015  -9.282   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.523  -9.214   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.630 -10.339   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       1.671 -11.906   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.342 -12.686   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.009 -12.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.368 -11.962   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.455 -10.425   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.982  -9.647   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.261  -8.758   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.323  -7.606   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.001  -9.612   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17   26                                             
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23    7   25                                                  
CONECT   25   24                                                            
CONECT   26   23    9   16                                                  
CONECT   27   13   28                                                       
CONECT   28   27   10   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    6   33                                                       
CONECT   33   32   34   48   49                                             
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45    3   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47    5   33                                                  
CONECT   49   45   40   33                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₂N₄O₃

Average Mass

650.8230 Da

Monoisotopic Mass

650.32569 Da

IUPAC Name

14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,11-tetraen-9-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC=C1CN2C(CC34C2CC1C1=CCC(=O)N(C31)C1=CC=CC=C41)C1=CC2C3N(C4=CC=CC=C4C33CCN4CC(=CCO)C2CC34)C1=O

InChI Identifier

InChI=1S/C42H42N4O3/c1-2-23-22-44-34(20-42-31-8-4-5-9-32(31)45-37(48)12-11-25(38(42)45)26(23)19-36(42)44)29-17-28-27-18-35-41(14-15-43(35)21-24(27)13-16-47)30-7-3-6-10-33(30)46(39(28)41)40(29)49/h2-11,13,17,26-28,34-36,38-39,47H,12,14-16,18-22H2,1H3

InChI Key

WGKQKBZVYLWPHU-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
Strychnos icaja	LOTUS Database	35616633

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
Aralkylamine
Piperidine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Alcohol
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
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	2.55	ChemAxon
pKa (Strongest Acidic)	15.62	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	190.83 m³·mol⁻¹	ChemAxon
Polarizability	72.88 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

73091772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one (NP0243950)

MOL for NP0243950 (14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one)

3D MOL for NP0243950 (14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one)

3D SDF for NP0243950 (14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one)

3D-SDF for NP0243950 (14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one)

PDB for NP0243950 (14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one)

3D PDB for NP0243950 (14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one)

SMILES for NP0243950 (14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one)

INCHI for NP0243950 (14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one)

Structure for NP0243950 (14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one)

3D Structure for NP0243950 (14-ethylidene-17-[14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,11-tetraen-9-one)