NP-MRD: Showing NP-Card for [(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol (NP0226275)

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Record Information

Version

2.0

Created at

2022-09-06 05:15:30 UTC

Updated at

2022-09-06 05:15:31 UTC

NP-MRD ID

NP0226275

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol

Description

[(1S,9S,10S,11R,17S)-12-[(1R)-1-[(1S,9S,10R,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2(7),3,5-trien-4-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,12-tetraen-10-yl]methanol 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. [(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol is found in Strychnos panganensis. Based on a literature review very few articles have been published on [(1S,9S,10S,11R,17S)-12-[(1R)-1-[(1S,9S,10R,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2(7),3,5-trien-4-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,12-tetraen-10-yl]methanol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062207152D          

 44 53  0  0  1  0            999 V2000
    3.5831    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    2.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    3.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    2.0727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7857    2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431    2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    3.5253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3005    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839    4.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1293    2.2807    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
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 43 44  1  0  0  0  0
 44  5  1  6  0  0  0
  8 44  1  0  0  0  0
M  END

     RDKit          3D

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 42 87  1  1
 39 83  1  1
 40 84  1  0
 40 85  1  0
 41 86  1  0
 38 82  1  6
 37 81  1  0
 35 80  1  0
 34 79  1  0
 10 55  1  0
 12 56  1  1
 13 57  1  0
 13 58  1  0
 13 59  1  0
 15 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 33 78  1  6
 32 76  1  0
 32 77  1  0
 31 75  1  1
 28 71  1  6
 29 72  1  0
 29 73  1  0
 30 74  1  0
 27 70  1  6
 26 69  1  0
 24 68  1  0
 23 67  1  0
 22 66  1  0
 21 65  1  0
M  END


  Mrv1652309062207152D          

 44 53  0  0  1  0            999 V2000
    3.5831    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    2.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    3.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    2.0727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7857    2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431    2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    3.5253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3005    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839    4.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947    4.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563    4.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865    6.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2821    6.3918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9759    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822    7.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    8.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656    8.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914    7.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    6.5562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7739    5.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5684    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1581    5.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5874    5.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0268    5.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    5.5805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4351    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5926    0.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338    1.1872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0302    0.7724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0276   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -0.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2807    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  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  6  0  0  0
 16 33  1  0  0  0  0
 19 33  1  0  0  0  0
 11 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44  5  1  6  0  0  0
  8 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\CN2CC[C@@]34[C@@H]2CC1[C@@H](CO)[C@@H]3NC1=CC=C(C=C41)[C@@H](C)C1=CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H](CO)[C@@H]3NC1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C38H46N4O2/c1-3-22-17-41-12-11-38-30-14-23(8-9-32(30)40-35(38)27(19-43)24(22)15-33(38)41)21(2)26-18-42-13-10-37-29-6-4-5-7-31(29)39-36(37)28(20-44)25(26)16-34(37)42/h3-9,14,18,21,24-25,27-28,33-36,39-40,43-44H,10-13,15-17,19-20H2,1-2H3/b22-3-/t21-,24?,25+,27-,28+,33+,34+,35+,36+,37-,38-/m1/s1

> <INCHI_KEY>
GJYRKYFELCXWRD-TUDTUXHISA-N

> <FORMULA>
C38H46N4O2

> <MOLECULAR_WEIGHT>
590.812

> <EXACT_MASS>
590.362076737

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.2379603319404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,9S,10R,12E,17S)-12-ethylidene-4-[(1R)-1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6-trien-10-yl]methanol

> <JCHEM_LOGP>
2.502534059333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.702129491430192

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.100072137740653

> <JCHEM_PKA_STRONGEST_BASIC>
10.184610835602717

> <JCHEM_POLAR_SURFACE_AREA>
71.0

> <JCHEM_REFRACTIVITY>
179.01109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,9S,10R,12E,17S)-12-ethylidene-4-[(1R)-1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6-trien-10-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.688   1.714   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.150   3.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.653   3.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.095   5.118   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      10.668   5.523   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.991   6.446   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.267   5.504   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.905   3.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.533   4.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.341   5.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.880   5.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.688   6.581   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.228   6.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.957   7.936   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.297   7.925   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      14.478   9.329   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      13.230  10.349   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.788  11.833   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.460  11.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.888  13.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.407  13.882   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.030  15.375   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.134  16.448   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.616  16.028   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.993  14.535   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      17.344  13.782   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      17.091  12.238   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.245  11.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.728  11.421   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.829  10.344   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.897   9.348   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.850   9.821   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.485  10.417   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.612   3.914   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.804   2.603   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.265   2.647   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      14.173   1.552   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.756   2.216   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.256   1.442   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.252  -0.098   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.915  -0.864   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.756   2.228   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.496   3.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.441   4.257   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   38   44                                             
CONECT    9    8   10   36                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27   33                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   19   28                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   14   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   16   19                                                  
CONECT   34   11   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    9   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37    8   39                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39    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

C₃₈H₄₆N₄O₂

Average Mass

590.8120 Da

Monoisotopic Mass

590.36208 Da

IUPAC Name

[(1S,9S,10R,12E,17S)-12-ethylidene-4-[(1R)-1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6-trien-10-yl]methanol

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C1\CN2CC[C@@]34[C@@H]2CC1[C@@H](CO)[C@@H]3NC1=CC=C(C=C41)[C@@H](C)C1=CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H](CO)[C@@H]3NC1=CC=CC=C41

InChI Identifier

InChI=1S/C38H46N4O2/c1-3-22-17-41-12-11-38-30-14-23(8-9-32(30)40-35(38)27(19-43)24(22)15-33(38)41)21(2)26-18-42-13-10-37-29-6-4-5-7-31(29)39-36(37)28(20-44)25(26)16-34(37)42/h3-9,14,18,21,24-25,27-28,33-36,39-40,43-44H,10-13,15-17,19-20H2,1-2H3/b22-3-/t21-,24?,25+,27-,28+,33+,34+,35+,36+,37-,38-/m1/s1

InChI Key

GJYRKYFELCXWRD-TUDTUXHISA-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 panganensis	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
Indolizidine
Dihydroindole
Indole or derivatives
Aralkylamine
Tetrahydropyridine
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Piperidine
Pyrrolidine
1,3-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Allylamine
Azacycle
Organoheterocyclic compound
Secondary amine
Enamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	2.5	ChemAxon
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	10.18	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	179.01 m³·mol⁻¹	ChemAxon
Polarizability	68.24 Å³	ChemAxon
Number of Rings	10	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

163194965

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0226275 ([(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol)

3D MOL for NP0226275 ([(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol)

3D SDF for NP0226275 ([(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol)

3D-SDF for NP0226275 ([(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol)

PDB for NP0226275 ([(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol)

3D PDB for NP0226275 ([(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol)

SMILES for NP0226275 ([(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol)

INCHI for NP0226275 ([(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol)

Structure for NP0226275 ([(1s,9s,10r,12e,17s)-12-ethylidene-4-[(1r)-1-[(1s,9s,10s,11r,17s)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-10-yl]methanol)