NP-MRD: Showing NP-Card for [(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid (NP0220025)

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Record Information

Version

1.0

Created at

2022-09-05 21:13:11 UTC

Updated at

2022-09-05 21:13:11 UTC

NP-MRD ID

NP0220025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid

Description

2-[(1R,11S,12R,13R,14E,19S,21S)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,5,8,10,12,14,16-octaen-4-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid 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. [(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid is found in Strychnos guianensis. Based on a literature review very few articles have been published on 2-[(1R,11S,12R,13R,14E,19S,21S)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,5,8,10,12,14,16-octaen-4-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223132D          

 47 56  0  0  1  0            999 V2000
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 31 47  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052223132D          

 47 56  0  0  1  0            999 V2000
    5.2410   -5.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -5.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -6.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -6.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -7.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -8.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -7.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -7.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -9.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021  -10.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -8.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -8.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -7.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -7.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -6.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -6.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -5.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -4.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -3.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -1.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -1.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8709   -1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -1.0662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   -3.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -3.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210   -2.8370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3376   -2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -1.7360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9032   -3.2505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8529   -4.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5486   -4.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -2.8105    0.0000 C   0  0  2  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  1  0  0  0  0
  6  7  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  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
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  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
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  1  0  0  0
 34 43  1  0  0  0  0
 31 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  6  0  0  0
 44 47  1  1  0  0  0
 47 24  1  6  0  0  0
 31 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CN2C=CC3=C4C(C=CC=C4OC)=NC3=C2C=C1C1=CN2[C@H]3[C@H]([C@@H]1O)[C@H]1C[C@@H]4N(CC[C@]34C3=CC=CC=C23)C\C1=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H36N4O4/c1-3-21-18-41-13-11-23-34-28(8-6-10-31(34)47-2)40-36(23)30(41)16-24(21)26-20-43-29-9-5-4-7-27(29)39-12-14-42-19-22(15-33(44)45)25(17-32(39)42)35(37(26)46)38(39)43/h4-11,13,15-16,18,20,25,32,35,37-38,46H,3,12,14,17,19H2,1-2H3,(H,44,45)/b22-15-/t25-,32-,35-,37+,38-,39+/m0/s1

> <INCHI_KEY>
BAOFYTRCQGOFJD-VWIAFJSDSA-N

> <FORMULA>
C39H36N4O4

> <MOLECULAR_WEIGHT>
624.741

> <EXACT_MASS>
624.273655655

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.92311719517971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,11S,12R,13R,14E,19S,21S)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid

> <JCHEM_LOGP>
2.036233618813849

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.134090710723545

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.240969629935335

> <JCHEM_PKA_STRONGEST_BASIC>
9.674792171746288

> <JCHEM_POLAR_SURFACE_AREA>
90.54

> <JCHEM_REFRACTIVITY>
181.63830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,11S,12R,13R,14E,19S,21S)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.783 -10.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.466  -9.937   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.116 -10.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.083 -12.218   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.733 -12.959   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.700 -14.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.350 -15.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.033 -14.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.559 -14.885   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.902 -16.278   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.780 -17.544   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.124 -18.937   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.632 -16.406   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.511 -15.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.854 -13.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.681 -13.620   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.612 -12.394   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.067 -12.902   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.416 -12.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.450 -10.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.800  -9.880   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.833  -8.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.498  -7.540   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.465  -5.974   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.357  -4.859   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.819  -4.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.989  -3.631   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.699  -2.264   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.237  -2.194   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.066  -3.492   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.700  -3.604   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.359  -1.976   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.650  -1.055   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.963  -1.990   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.536  -2.416   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.944  -4.026   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.440  -4.392   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.871  -5.871   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.367  -6.237   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.806  -6.983   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.813  -5.296   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.097  -4.399   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.167  -3.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.286  -6.068   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.192  -7.603   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.491  -8.431   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.835  -5.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    8   19                                                  
CONECT   19   18    5   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   47                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   43   47                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   34   31                                                  
CONECT   44   41   45   47                                                  
CONECT   45   44   22   46                                                  
CONECT   46   45                                                            
CONECT   47   44   24   31                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  112    0
END

View in JSmol

Synonyms

Value	Source
2-[(1R,11S,12R,13R,14E,19S,21S)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0,.0,]heptadeca-1,3,5,8,10,12,14,16-octaen-4-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1,.0,.0,.0,]henicosa-2,4,6,9-tetraen-14-ylidene]acetate	Generator

Chemical Formula

C₃₉H₃₆N₄O₄

Average Mass

624.7410 Da

Monoisotopic Mass

624.27366 Da

IUPAC Name

2-[(1R,11S,12R,13R,14E,19S,21S)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid

Traditional Name

[(1R,11S,12R,13R,14E,19S,21S)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid

CAS Registry Number

Not Available

SMILES

CCC1=CN2C=CC3=C4C(C=CC=C4OC)=NC3=C2C=C1C1=CN2[C@H]3[C@H]([C@@H]1O)[C@H]1C[C@@H]4N(CC[C@]34C3=CC=CC=C23)C\C1=C\C(O)=O

InChI Identifier

InChI=1S/C39H36N4O4/c1-3-21-18-41-13-11-23-34-28(8-6-10-31(34)47-2)40-36(23)30(41)16-24(21)26-20-43-29-9-5-4-7-27(29)39-12-14-42-19-22(15-33(44)45)25(17-32(39)42)35(37(26)46)38(39)43/h4-11,13,15-16,18,20,25,32,35,37-38,46H,3,12,14,17,19H2,1-2H3,(H,44,45)/b22-15-/t25-,32-,35-,37+,38-,39+/m0/s1

InChI Key

BAOFYTRCQGOFJD-VWIAFJSDSA-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 guianensis	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
Beta-carboline
Carbazole
Pyridoindole
Quinolizine
Indole
Indole or derivatives
Indolizidine
Anisole
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Tetrahydropyridine
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Pyridine
Piperidine
Heteroaromatic compound
Pyrrole
Pyrrolidine
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Enamine
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organonitrogen 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	2.04	ChemAxon
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	181.64 m³·mol⁻¹	ChemAxon
Polarizability	69.92 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	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

163194796

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid (NP0220025)

MOL for NP0220025 ([(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

3D MOL for NP0220025 ([(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

3D SDF for NP0220025 ([(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

3D-SDF for NP0220025 ([(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

PDB for NP0220025 ([(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

3D PDB for NP0220025 ([(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

SMILES for NP0220025 ([(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

INCHI for NP0220025 ([(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

Structure for NP0220025 ([(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

3D Structure for NP0220025 ([(1r,11s,12r,13r,14e,19s,21s)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)