NP-MRD: Showing NP-Card for Calebassine (NP0050843)

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Record Information

Version

2.0

Created at

2022-04-27 22:14:50 UTC

Updated at

2022-04-27 22:14:50 UTC

NP-MRD ID

NP0050843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calebassine

Description

Calebassone 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. Calebassine is found in Strychnos divaricans, Strychnos mittschelichii, Strychnos solimoensana, Strychnos toxifera Schomb. and Strychnos trivervis. Based on a literature review very few articles have been published on Calebassone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200142D          

 46 57  0  0  1  0            999 V2000
    0.3902   -5.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0015   -5.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -4.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7331   -4.2466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 32 13  1  1  0  0  0
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 33 32  1  6  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  1  0  0  0
  7 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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  7 39  1  0  0  0  0
 37 40  1  0  0  0  0
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 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 37 44  1  6  0  0  0
 12 45  1  1  0  0  0
  8 46  1  1  0  0  0
M  CHG  2  28   1  37   1
M  END

     RDKit          3D

 94105  0  0  0  0  0  0  0  0999 V2000
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 24 71  1  0
M  CHG  2   5   1  35   1
M  END


  Mrv1652304282200142D          

 46 57  0  0  1  0            999 V2000
    0.3902   -5.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -6.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -5.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -5.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -4.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7331   -4.2466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2706   -4.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -4.4911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8356   -4.7084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1930   -3.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6690   -3.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461   -2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -3.6853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3372   -4.4280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8067   -5.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -5.4645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1683   -5.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -6.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -7.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873   -5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -4.7181    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.4428   -3.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   -3.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669   -4.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -3.6603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1200   -3.4526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6184   -2.6865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1643   -3.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -3.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1037   -3.2960    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
   -0.5471   -4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -4.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -2.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -4.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 19  1  6  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  6  0  0  0
 11 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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 20 30  1  0  0  0  0
 28 31  1  6  0  0  0
 32 13  1  1  0  0  0
 10 32  1  0  0  0  0
 33 32  1  6  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  1  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 37 44  1  6  0  0  0
 12 45  1  1  0  0  0
  8 46  1  1  0  0  0
M  CHG  2  28   1  37   1
M  END
> <DATABASE_ID>
NP0050843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]2[C@@H]([C@H]5[C@H]6C[C@H]7[C@@]8(CC[N@@+]7(C)C\C6=C\C)C6=C(C=CC=C6)N2[C@@]58O)N(C2=CC=CC=C32)[C@]41O

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1

> <INCHI_KEY>
HVWCEUHZKLPKRE-VBHUBWESSA-N

> <FORMULA>
C40H48N4O2

> <MOLECULAR_WEIGHT>
616.849

> <EXACT_MASS>
616.376629642

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.48193153854206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,37E,38R)-28,37-diethylidene-35,38-dihydroxy-14,30-dimethyl-8,14,24,30-tetraazadodecacyclo[25.5.2.2^{11,14}.1^{1,8}.1^{10,17}.0^{2,7}.0^{9,25}.0^{13,17}.0^{18,23}.0^{30,33}.0^{24,35}.0^{26,38}]octatriaconta-2(7),3,5,18,20,22-hexaene-14,30-diium

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
-3.4010395729434917

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.536234465634244

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.933911882251744

> <JCHEM_PKA_STRONGEST_BASIC>
-4.008236422599661

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
204.96159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,37E,38R)-28,37-diethylidene-35,38-dihydroxy-14,30-dimethyl-8,14,24,30-tetraazadodecacyclo[25.5.2.2^{11,14}.1^{1,8}.1^{10,17}.0^{2,7}.0^{9,25}.0^{13,17}.0^{18,23}.0^{30,33}.0^{24,35}.0^{26,38}]octatriaconta-2(7),3,5,18,20,22-hexaene-14,30-diium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.728 -10.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.053 -12.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.519 -12.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.661 -11.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.336 -10.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.870  -9.903   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.638  -8.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.235  -7.927   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.239  -9.090   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.648  -8.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.160  -8.789   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.827  -7.278   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.849  -6.103   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.755  -4.812   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.405  -3.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.529  -2.259   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.003  -2.706   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.353  -4.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.229  -5.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.382  -6.879   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.963  -8.266   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.972  -9.392   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.179 -10.200   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.648 -11.101   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.545 -12.638   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.162 -13.317   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.176 -10.425   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      11.334  -8.807   0.000  0.00  0.00           N+1
HETATM   29  C   UNK     0      12.026  -7.343   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.902  -6.234   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.818  -9.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.455  -6.833   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.957  -6.445   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.021  -5.015   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.173  -5.791   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.128  -6.841   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -0.194  -6.153   0.000  0.00  0.00           N+1
HETATM   38  C   UNK     0      -1.021  -7.529   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.020  -8.733   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.086  -4.546   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.654  -3.997   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.887  -2.474   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.322  -1.914   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.637  -5.614   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.822  -8.453   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.284  -6.716   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   36   39                                             
CONECT    8    7    9   33   46                                             
CONECT    9    8    5   10                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   20   45                                             
CONECT   13   12   14   32                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   12   21   30                                             
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   11   24                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   21   29   31                                             
CONECT   29   28   30                                                       
CONECT   30   29   20                                                       
CONECT   31   28                                                            
CONECT   32   13   10   33                                                  
CONECT   33   32    8   34                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35    7   37                                                  
CONECT   37   36   38   40   44                                             
CONECT   38   37   39                                                       
CONECT   39   38    7                                                       
CONECT   40   37   41                                                       
CONECT   41   40   34   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   37                                                            
CONECT   45   12                                                            
CONECT   46    8                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  114    0
END

View in JSmol

Synonyms

Value	Source
C-Calebassine	Kegg

Chemical Formula

C₄₀H₄₈N₄O₂

Average Mass

616.8490 Da

Monoisotopic Mass

616.37663 Da

IUPAC Name

(1R,9R,10R,11R,13S,14S,17R,25R,26R,27R,28E,30S,33S,35R,37E,38R)-28,37-diethylidene-35,38-dihydroxy-14,30-dimethyl-8,14,24,30-tetraazadodecacyclo[25.5.2.2^{11,14}.1^{1,8}.1^{10,17}.0^{2,7}.0^{9,25}.0^{13,17}.0^{18,23}.0^{30,33}.0^{24,35}.0^{26,38}]octatriaconta-2(7),3,5,18,20,22-hexaene-14,30-diium

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C1\C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]2[C@@H]([C@H]5[C@H]6C[C@H]7[C@@]8(CC[N@@+]7(C)C\C6=C\C)C6=C(C=CC=C6)N2[C@@]58O)N(C2=CC=CC=C32)[C@]41O

InChI Identifier

InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1

InChI Key

HVWCEUHZKLPKRE-VBHUBWESSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 divaricans	Plant	KNApSAcK
Strychnos mittschelichii	Plant	KNApSAcK
Strychnos solimoensana	Plant	KNApSAcK
Strychnos toxifera Schomb.	Plant	KNApSAcK
Strychnos trivervis	Plant	KNApSAcK

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
Curan skeleton
Stemmadenine-skeleton
Carbazole
Indole or derivatives
Indolizidine
Dialkylarylamine
Aralkylamine
Piperidine
Benzenoid
N-alkylpyrrolidine
Cyclic alcohol
Pyrrolidine
Quaternary ammonium salt
Tetraalkylammonium salt
Organoheterocyclic compound
Alkanolamine
Azacycle
Organic salt
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alkaloid (CHEBI:3318 )

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	1.34	ALOGPS
logP	-3.4	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.94 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	204.96 m³·mol⁻¹	ChemAxon
Polarizability	70.48 Å³	ChemAxon
Number of Rings	12	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

C00001697

Chemspider ID

4444723

KEGG Compound ID

C09085

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Calebassine (NP0050843)

MOL for NP0050843 (Calebassine)

3D MOL for NP0050843 (Calebassine)

3D SDF for NP0050843 (Calebassine)

3D-SDF for NP0050843 (Calebassine)

PDB for NP0050843 (Calebassine)

3D PDB for NP0050843 (Calebassine)

SMILES for NP0050843 (Calebassine)

INCHI for NP0050843 (Calebassine)

Structure for NP0050843 (Calebassine)

3D Structure for NP0050843 (Calebassine)