NP-MRD: Showing NP-Card for [12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol (NP0254856)

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Record Information

Version

1.0

Created at

2022-09-07 19:08:40 UTC

Updated at

2022-09-07 19:08:40 UTC

NP-MRD ID

NP0254856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol

Description

[12-(2-{16-Methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]Henicosa-5,7,9-trien-21-yl}ethenyl)-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. [12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol is found in Strychnos panganensis. [12-(2-{16-Methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]Henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,12-tetraen-10-yl]methanol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507202D          

 44 54  0  0  0  0            999 V2000
   -6.2035    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316    2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3637    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3771    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551    1.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0624    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6842   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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 21 44  1  0  0  0  0
  2 44  1  0  0  0  0
  6 44  1  0  0  0  0
M  END

     RDKit          3D

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 42 85  1  0
 42 86  1  0
 41 84  1  6
 38 80  1  1
 39 81  1  0
 39 82  1  0
 40 83  1  0
 37 79  1  6
 36 78  1  0
 34 77  1  0
 33 76  1  0
 32 75  1  0
 31 74  1  0
M  END


  Mrv1533004251507202D          

 44 54  0  0  0  0            999 V2000
   -6.2035    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316    2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6278    3.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3637    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3771    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551    1.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0624    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326    0.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6842   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5380   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7964    0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9719    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7706    1.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1309    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9355    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1800   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6199   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8153   -0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5708    0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504    0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    0.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    3.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    3.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    2.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8929    1.8415    0.0000 C   0  0  0  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  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
  9 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 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
 33 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 29 43  1  0  0  0  0
 38 43  1  0  0  0  0
 21 44  1  0  0  0  0
  2 44  1  0  0  0  0
  6 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OCC2C3NC4=CC=CC=C4C33CCN4C3CC2C1C4C=CC1=CN2CCC34C2CC1C(CO)C3NC1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C38H44N4O2/c1-21-34-24-17-33-38(28-7-3-5-9-30(28)40-36(38)26(24)20-44-21)13-15-42(33)31(34)11-10-22-18-41-14-12-37-27-6-2-4-8-29(27)39-35(37)25(19-43)23(22)16-32(37)41/h2-11,18,21,23-26,31-36,39-40,43H,12-17,19-20H2,1H3

> <INCHI_KEY>
FMNWIRPKXNZZBL-UHFFFAOYSA-N

> <FORMULA>
C38H44N4O2

> <MOLECULAR_WEIGHT>
588.796

> <EXACT_MASS>
588.346426673

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.55314486056326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
2.5013905903333336

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.748341066556605

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.400552873244315

> <JCHEM_PKA_STRONGEST_BASIC>
10.528688560767094

> <JCHEM_POLAR_SURFACE_AREA>
60.0

> <JCHEM_REFRACTIVITY>
176.69129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -11.580   5.848   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.939   5.124   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -14.239   6.081   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -15.612   5.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.637   3.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.289   3.139   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.292   1.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.050   0.932   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -13.501   0.449   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -14.344  -0.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.938  -0.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.420   1.028   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.748   2.697   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -18.238   3.034   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -18.911   1.650   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -20.413   1.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.869  -0.161   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -19.824  -1.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.322  -0.952   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.865   0.519   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.271   1.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.759   1.519   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.750   2.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.238   2.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.747   0.813   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -6.171   0.428   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.796  -0.426   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.563   0.562   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.994   2.162   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.447   1.738   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.410   2.873   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.150   3.724   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.671   4.563   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.711   6.102   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.398   6.907   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.150   3.803   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -2.701   4.442   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -1.624   3.326   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.084   3.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.690   1.999   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.076   0.663   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.616   0.658   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.390   1.990   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.867   3.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13   20                                             
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   12   15                                                  
CONECT   21    9   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36   43                                             
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   24   33                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   29   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   29   38                                                  
CONECT   44   21    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄N₄O₂

Average Mass

588.7960 Da

Monoisotopic Mass

588.34643 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OCC2C3NC4=CC=CC=C4C33CCN4C3CC2C1C4C=CC1=CN2CCC34C2CC1C(CO)C3NC1=CC=CC=C41

InChI Identifier

InChI=1S/C38H44N4O2/c1-21-34-24-17-33-38(28-7-3-5-9-30(28)40-36(38)26(24)20-44-21)13-15-42(33)31(34)11-10-22-18-41-14-12-37-27-6-2-4-8-29(27)39-35(37)25(19-43)23(22)16-32(37)41/h2-11,18,21,23-26,31-36,39-40,43H,12-17,19-20H2,1H3

InChI Key

FMNWIRPKXNZZBL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Strychnos 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
Yohimban skeleton
Yohimbine alkaloid
Stemmadenine-skeleton
Carbazole
Indole or derivatives
Dihydroindole
Indolizidine
Aralkylamine
Tetrahydropyridine
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Oxane
Piperidine
1,3-aminoalcohol
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Enamine
Ether
Allylamine
Secondary amine
Alcohol
Hydrocarbon derivative
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
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	3.97	ALOGPS
logP	2.5	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.4	ChemAxon
pKa (Strongest Basic)	10.53	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	176.69 m³·mol⁻¹	ChemAxon
Polarizability	67.55 Å³	ChemAxon
Number of Rings	11	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol (NP0254856)

MOL for NP0254856 ([12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol)

3D MOL for NP0254856 ([12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol)

3D SDF for NP0254856 ([12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol)

3D-SDF for NP0254856 ([12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol)

PDB for NP0254856 ([12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol)

3D PDB for NP0254856 ([12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol)

SMILES for NP0254856 ([12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol)

INCHI for NP0254856 ([12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol)

Structure for NP0254856 ([12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol)

3D Structure for NP0254856 ([12-(2-{16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]henicosa-5,7,9-trien-21-yl}ethenyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,12-tetraen-10-yl]methanol)