NP-MRD: Showing NP-Card for Humantenidine (NP0067358)

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Record Information

Version

2.0

Created at

2022-04-28 12:07:04 UTC

Updated at

2022-04-28 12:07:04 UTC

NP-MRD ID

NP0067358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Humantenidine

Description

CHEMBL478744 belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Humantenidine is found in Gelsemium elegans. Based on a literature review very few articles have been published on CHEMBL478744.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214072D          

 25 29  0  0  1  0            999 V2000
    1.5837    1.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7196    0.8869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6509    0.1625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1378   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -0.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    0.4944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2879   -0.4119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4947   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.5823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2346   -0.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -1.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.8718    0.0000 O   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  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  1  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
  3  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
  2 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 24  1  0  0  0  0
  1 25  1  6  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -4.4187    2.3341    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    1.6866    1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    1.2330    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    1.6942    0.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.5132   -0.9083 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6144    0.7689   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.5338   -0.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7291   -0.2919    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -0.0071    2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.4171    1.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.0518    2.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    1.1629    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.9966    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -1.4394    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -2.0946   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -2.3282   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -1.8812   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.2169   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -1.3548   -0.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6312   -1.3423   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -0.2848   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    0.7628   -1.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5412    0.2469   -0.4476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9638   -1.1154   -0.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2259   -1.4292    1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    1.6876    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    3.2604    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103    2.6214    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    0.7721    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    2.3523    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    2.5334   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    1.3312   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    0.4527   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    1.1670    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    1.9900    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    1.2506    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -1.2502    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057   -2.4514   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -2.8539   -2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -2.0569   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -2.4326   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -0.6643   -3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.2301   -3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    1.4920   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    0.1922   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -1.8319   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -2.4090    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 23  3  1  0
 14 13  1  0
 22  5  1  0
 18  7  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  5 31  1  6
  6 32  1  0
  6 33  1  0
 19 41  1  6
 21 42  1  0
 21 43  1  0
 22 44  1  6
 23 45  1  6
 24 46  1  6
 25 47  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 17 40  1  0
 16 39  1  0
 15 38  1  0
 14 37  1  0
M  END


  Mrv1652304282214072D          

 25 29  0  0  1  0            999 V2000
    1.5837    1.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7196    0.8869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6509    0.1625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1378   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -0.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    0.4944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2879   -0.4119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4947   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.5823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2346   -0.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -1.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.8718    0.0000 O   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  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  1  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
  3  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
  2 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 24  1  0  0  0  0
  1 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0067358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=N[C@H]2C[C@]3([C@@H]4OC[C@H]2[C@H]1[C@@H]4O)C(=O)N(OC)C1=C3C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15-,16+,17-,19+/m1/s1

> <INCHI_KEY>
FLDAHLDTMBMPJD-PPQQRTJISA-N

> <FORMULA>
C19H22N2O4

> <MOLECULAR_WEIGHT>
342.395

> <EXACT_MASS>
342.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4927339894279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,3S,4'S,7'R,8'S,11'S)-6'-ethyl-11'-hydroxy-1-methoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-2-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.1036178216666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.77262942943365

> <JCHEM_PKA_STRONGEST_BASIC>
5.956310161229937

> <JCHEM_POLAR_SURFACE_AREA>
71.36

> <JCHEM_REFRACTIVITY>
90.02260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3S,4'S,7'R,8'S,11'S)-6'-ethyl-11'-hydroxy-1-methoxy-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-2-one

> <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       2.956   2.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.343   1.656   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.215   0.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.124  -0.817   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.459  -0.316   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.158   0.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.271  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.790  -1.659   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.063  -1.087   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.438  -0.393   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.258   1.241   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.423   2.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.878   1.744   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.639  -0.062   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.734  -1.146   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.042  -2.521   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.520  -2.289   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.437  -3.383   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.748  -3.890   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.287  -3.962   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.219  -0.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.610   0.750   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.515   1.834   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.030   1.427   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.352   3.494   0.000  0.00  0.00           O+0
CONECT    1    2    6   25                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   14   17                                             
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    7   15   24                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   14                                                       
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂N₂O₄

Average Mass

342.3950 Da

Monoisotopic Mass

342.15796 Da

IUPAC Name

(1'S,3S,4'S,7'R,8'S,11'S)-6'-ethyl-11'-hydroxy-1-methoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-2-one

Traditional Name

(1'S,3S,4'S,7'R,8'S,11'S)-6'-ethyl-11'-hydroxy-1-methoxy-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-2-one

CAS Registry Number

Not Available

SMILES

CCC1=N[C@H]2C[C@]3([C@@H]4OC[C@H]2[C@H]1[C@@H]4O)C(=O)N(OC)C1=C3C=CC=C1

InChI Identifier

InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15-,16+,17-,19+/m1/s1

InChI Key

FLDAHLDTMBMPJD-PPQQRTJISA-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
Gelsemium elegans	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Oxepane
Oxane
Benzenoid
Cyclic alcohol
Pyrroline
Ketimine
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Imine
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Carbonyl group
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	0.94	ALOGPS
logP	1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.77	ChemAxon
pKa (Strongest Basic)	5.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.02 m³·mol⁻¹	ChemAxon
Polarizability	35.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

24699199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44584549

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Humantenidine (NP0067358)

MOL for NP0067358 (Humantenidine)

3D MOL for NP0067358 (Humantenidine)

3D SDF for NP0067358 (Humantenidine)

3D-SDF for NP0067358 (Humantenidine)

PDB for NP0067358 (Humantenidine)

3D PDB for NP0067358 (Humantenidine)

SMILES for NP0067358 (Humantenidine)

INCHI for NP0067358 (Humantenidine)

Structure for NP0067358 (Humantenidine)

3D Structure for NP0067358 (Humantenidine)