NP-MRD: Showing NP-Card for (1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol (NP0242556)

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Record Information

Version

2.0

Created at

2022-09-07 02:54:02 UTC

Updated at

2022-09-07 02:54:02 UTC

NP-MRD ID

NP0242556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol

Description

Longicaudatine Z 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,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol is found in Strychnos matopensis. Based on a literature review very few articles have been published on Longicaudatine Z.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204542D          

 44 53  0  0  1  0            999 V2000
   -0.8651    1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    0.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7290    1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    1.3053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6452    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4111   -0.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  6  0  0  0
  5 44  1  0  0  0  0
  8 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072204542D          

 44 53  0  0  1  0            999 V2000
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   -0.3003    0.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    1.3053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6452    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    0.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1227   -1.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7096   -2.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4317   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -3.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1693   -3.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490   -3.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -4.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   -4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180   -4.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -5.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -4.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -4.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -3.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -2.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.8323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1430   -0.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -0.0089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6982    0.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1014    0.4081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4877    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    1.5015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 15  1  1  0  0  0
  8 41  1  0  0  0  0
 40 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  6  0  0  0
  5 44  1  0  0  0  0
  8 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]3N([C@@H](O)[C@H]([C@@H]1O)[C@@H]1C[C@@H]2N(CCC3=C2NC2=CC=CC=C32)C\C1=C\C)C1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C38H44N4O2/c1-3-21-19-40-15-13-24-23-9-5-7-11-28(23)39-34(24)30(40)17-25(21)33-35(43)32-26-18-31-38(14-16-41(31)20-22(26)4-2)27-10-6-8-12-29(27)42(36(32)38)37(33)44/h3-12,25-26,30-33,35-37,39,43-44H,13-20H2,1-2H3/b21-3-,22-4+/t25-,26+,30+,31+,32+,33+,35-,36+,37+,38-/m1/s1

> <INCHI_KEY>
OCNLRIDMQGNENK-BJTWJGATSA-N

> <FORMULA>
C38H44N4O2

> <MOLECULAR_WEIGHT>
588.796

> <EXACT_MASS>
588.346426673

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.10774780577273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6-triene-9,11-diol

> <JCHEM_LOGP>
4.521719699333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.594067446755606

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.126519692630009

> <JCHEM_PKA_STRONGEST_BASIC>
9.518488221228191

> <JCHEM_POLAR_SURFACE_AREA>
65.97

> <JCHEM_REFRACTIVITY>
176.7649

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-1H,2H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6-triene-9,11-diol

> <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      -1.615   2.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.561   1.688   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.939   2.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.361   3.643   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.936   4.061   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.259   4.988   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.541   4.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.185   2.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.804   2.561   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.633   3.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.171   3.792   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.881   2.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.053   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.515   1.195   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.408   0.069   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.367  -1.498   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.696  -2.277   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.029  -2.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.058  -3.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.406  -4.576   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.435  -6.116   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.783  -6.861   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.238  -6.358   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.167  -7.586   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.701  -7.718   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.354  -9.113   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.472 -10.376   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.938 -10.244   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.285  -8.849   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.812  -8.401   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.493  -9.196   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.145  -8.451   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.116  -6.911   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.768  -6.166   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.739  -4.627   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.391  -3.882   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.362  -2.342   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.671  -1.554   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.134  -1.456   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.583  -0.017   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.037   0.797   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.056   0.762   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.777   1.650   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.715   2.803   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   41   44                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   38                                                  
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   22   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   21   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   19   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   18   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   15    8                                                  
CONECT   42   40    3   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄N₄O₂

Average Mass

588.7960 Da

Monoisotopic Mass

588.34643 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]3N([C@@H](O)[C@H]([C@@H]1O)[C@@H]1C[C@@H]2N(CCC3=C2NC2=CC=CC=C32)C\C1=C\C)C1=CC=CC=C41

InChI Identifier

InChI=1S/C38H44N4O2/c1-3-21-19-40-15-13-24-23-9-5-7-11-28(23)39-34(24)30(40)17-25(21)33-35(43)32-26-18-31-38(14-16-41(31)20-22(26)4-2)27-10-6-8-12-29(27)42(36(32)38)37(33)44/h3-12,25-26,30-33,35-37,39,43-44H,13-20H2,1-2H3/b21-3-,22-4+/t25-,26+,30+,31+,32+,33+,35-,36+,37+,38-/m1/s1

InChI Key

OCNLRIDMQGNENK-BJTWJGATSA-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 matopensis	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
3-alkylindole
Quinolidine
Indole
Indole or derivatives
Indolizidine
Dialkylarylamine
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Piperidine
Heteroaromatic compound
Pyrrolidine
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Alkanolamine
Organoheterocyclic compound
Azacycle
Alcohol
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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PubChem Compound

101426273

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol (NP0242556)

MOL for NP0242556 ((1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol)

3D MOL for NP0242556 ((1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol)

3D SDF for NP0242556 ((1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol)

3D-SDF for NP0242556 ((1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol)

PDB for NP0242556 ((1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol)

3D PDB for NP0242556 ((1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol)

SMILES for NP0242556 ((1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol)

INCHI for NP0242556 ((1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol)

Structure for NP0242556 ((1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol)

3D Structure for NP0242556 ((1r,9s,10s,11r,12r,13r,14z,19s,21s)-10-[(2s,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6-triene-9,11-diol)