NP-MRD: Showing NP-Card for (1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene (NP0154495)

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Record Information

Version

2.0

Created at

2022-09-02 11:25:19 UTC

Updated at

2022-09-02 11:25:19 UTC

NP-MRD ID

NP0154495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene

Description

Longicaudatine 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,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene is found in Strychnos chrysophylla, Strychnos matopensis, Strychnos ngouniensis and Strychnos nux-vomica. (1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene was first documented in 2002 (PMID: 12398531). Based on a literature review a small amount of articles have been published on Longicaudatine (PMID: 23219610) (PMID: 22193980).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213252D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022213252D          

 43 53  0  0  1  0            999 V2000
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   -0.5826   -1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -2.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -3.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -2.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -4.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -4.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -3.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.9772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0620   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.5530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9460    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    2.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    2.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5552    3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    3.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    0.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    0.8786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8993    1.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7505    1.6880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4851    2.2657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0296    2.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    3.0400    0.0000 C   0  0  1  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
  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17  9  1  1  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 23 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 20  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 22  1  1  0  0  0
 29 40  1  0  0  0  0
 39 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  6  0  0  0
 32 43  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1/CN2CCC3=C(NC4=CC=CC=C34)[C@@H]2C[C@@H]1C1=CN2[C@H]3[C@H]4[C@H]5C[C@@H]6N(CC[C@]36C3=CC=CC=C23)CC5=CCO[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N4O/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h2-10,12,21,26-27,32-34,36-37,39H,11,13-20H2,1H3/b22-2+/t26-,27-,32-,33-,34-,36-,37-,38+/m0/s1

> <INCHI_KEY>
PTRWWFKHWVYDOM-WWRUORRXSA-N

> <FORMULA>
C38H40N4O

> <MOLECULAR_WEIGHT>
568.765

> <EXACT_MASS>
568.320211924

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.85118921385458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,11R,18S,20R,21R,22S)-10-[(2S,3Z,12bS)-3-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,9,14-pentaene

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.666422588999998

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.374076090423806

> <JCHEM_PKA_STRONGEST_BASIC>
9.768700703632115

> <JCHEM_POLAR_SURFACE_AREA>
34.74000000000001

> <JCHEM_REFRACTIVITY>
174.05469999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,11R,18S,20R,21R,22S)-10-[(2S,3Z,12bS)-3-ethylidene-1H,2H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,9,14-pentaene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.839  -0.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.304   0.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.428  -1.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.088  -2.549   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.212  -3.816   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.871  -5.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.004  -6.474   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.539  -6.349   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.199  -4.958   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.726  -5.155   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.011  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.326  -7.469   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.290  -9.009   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.938  -9.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.623  -8.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.659  -7.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.323  -3.691   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.982  -2.299   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.107  -1.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.766   0.360   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.331   0.461   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.086   1.867   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.541   2.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.878   1.680   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.209   2.456   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.202   3.996   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.865   4.760   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.535   3.985   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.055   4.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.770   6.210   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.731   7.465   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.197   6.979   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.504   6.738   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.208   5.195   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.550   4.272   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.829   2.705   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.746   1.553   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.849   1.640   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.679   2.948   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.268   3.151   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.906   4.229   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.922   4.977   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.904   5.675   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   11                                                  
CONECT   17    9    5   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    3   20                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   40   43                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   20   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   22   29                                                  
CONECT   41   39   34   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   32   29                                                  
MASTER        0    0    0    0    0    0    0    0   43    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀N₄O

Average Mass

568.7650 Da

Monoisotopic Mass

568.32021 Da

IUPAC Name

(1R,11R,18S,20R,21R,22S)-10-[(2S,3Z,12bS)-3-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,9,14-pentaene

Traditional Name

(1R,11R,18S,20R,21R,22S)-10-[(2S,3Z,12bS)-3-ethylidene-1H,2H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,9,14-pentaene

CAS Registry Number

Not Available

SMILES

C\C=C1/CN2CCC3=C(NC4=CC=CC=C34)[C@@H]2C[C@@H]1C1=CN2[C@H]3[C@H]4[C@H]5C[C@@H]6N(CC[C@]36C3=CC=CC=C23)CC5=CCO[C@@H]14

InChI Identifier

InChI=1S/C38H40N4O/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h2-10,12,21,26-27,32-34,36-37,39H,11,13-20H2,1H3/b22-2+/t26-,27-,32-,33-,34-,36-,37-,38+/m0/s1

InChI Key

PTRWWFKHWVYDOM-WWRUORRXSA-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 chrysophylla	LOTUS Database	35616633
Strychnos matopensis	LOTUS Database	35616633
Strychnos ngouniensis	LOTUS Database	35616633
Strychnos nux-vomica	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
Indole
Indole or derivatives
Indolizidine
Tertiary aliphatic/aromatic amine
Tetrahydropyridine
Aralkylamine
N-alkylpyrrolidine
Benzenoid
Piperidine
Heteroaromatic compound
Pyrrolidine
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Dialkyl ether
Enamine
Ether
Allylamine
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	4.84	ALOGPS
logP	4.67	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	16.37	ChemAxon
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	34.74 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	174.05 m³·mol⁻¹	ChemAxon
Polarizability	65.85 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00025187

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

101208724

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jonville MC, Dive G, Angenot L, Bero J, Tits M, Ollivier E, Frederich M: Dimeric bisindole alkaloids from the stem bark of Strychnos nux-vomica L. Phytochemistry. 2013 Mar;87:157-63. doi: 10.1016/j.phytochem.2012.11.002. Epub 2012 Dec 6. [PubMed:23219610 ]
Tchinda AT, Ngono AR, Tamze V, Jonville MC, Cao M, Angenot L, Frederich M: Antiplasmodial alkaloids from the stem bark of Strychnos malacoclados. Planta Med. 2012 Mar;78(4):377-82. doi: 10.1055/s-0031-1280473. Epub 2011 Dec 22. [PubMed:22193980 ]
Frederich M, Jacquier MJ, Thepenier P, De Mol P, Tits M, Philippe G, Delaude C, Angenot L, Zeches-Hanrot M: Antiplasmodial activity of alkaloids from various strychnos species. J Nat Prod. 2002 Oct;65(10):1381-6. doi: 10.1021/np020070e. [PubMed:12398531 ]
LOTUS database [Link]

Showing NP-Card for (1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene (NP0154495)

MOL for NP0154495 ((1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene)

3D MOL for NP0154495 ((1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene)

3D SDF for NP0154495 ((1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene)

3D-SDF for NP0154495 ((1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene)

PDB for NP0154495 ((1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene)

3D PDB for NP0154495 ((1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene)

SMILES for NP0154495 ((1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene)

INCHI for NP0154495 ((1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene)

Structure for NP0154495 ((1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene)

3D Structure for NP0154495 ((1r,11r,18s,20r,21r,22s)-10-[(2s,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,9,14-pentaene)