NP-MRD: Showing NP-Card for 13-isopetilidine-β-N-oxide (NP0332492)

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Record Information

Version

2.0

Created at

2024-02-13 00:44:19 UTC

Updated at

2024-09-03 04:19:24 UTC

NP-MRD ID

NP0332492

Natural Product DOI

https://doi.org/10.57994/1745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-isopetilidine-β-N-oxide

Description

13-Isopetilidine-β-N-oxide belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. Based on a literature review very few articles have been published on 13-isopetilidine-β-N-oxide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02132400442D          

 39 44  0  0  1  0            999 V2000
    7.9535    1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    0.7168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5397    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    0.1082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0061    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -0.4037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1802   -1.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8271   -1.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -1.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5619   -1.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -0.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5332   -0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1287   -1.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -1.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3192   -0.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9216   -0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -0.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1874    0.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.3786    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9803    1.0756    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.3183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2730   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0512    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0386   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470   -0.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 29 35  1  1  0  0  0
 36 29  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
  7 38  1  1  0  0  0
  7 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  CHG  2  27   1  28  -1
M  END


  Mrv2104 02132400442D          

 39 44  0  0  1  0            999 V2000
    7.9535    1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    0.7168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5397    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    0.1082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0061    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -0.4037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1802   -1.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8271   -1.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -1.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5619   -1.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -0.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5332   -0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1287   -1.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -1.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3192   -0.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9216   -0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -0.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1874    0.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.3786    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9803    1.0756    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.3183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2730   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0512    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0386   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470   -0.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 29 35  1  1  0  0  0
 36 29  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
  7 38  1  1  0  0  0
  7 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  CHG  2  27   1  28  -1
M  END
> <DATABASE_ID>
NP0332492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@@H](C)[C@]4([H])CC[C@@H](C)C[N+]4([O-])C[C@]3([H])[C@]1([H])C[C@@]1([H])[C@@]2([H])C[C@H](O)[C@@]2([H])C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO3/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25,31)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+,22+,23+,24-,25+,26+,27-,28?/m1/s1

> <INCHI_KEY>
HBQBSALMJFNZMJ-YQZJLUSRSA-N

> <FORMULA>
C27H45NO3

> <MOLECULAR_WEIGHT>
431.661

> <EXACT_MASS>
431.339944313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.75221060117569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6R,9S,10R,11S,14S,15S,17S,18S,20S,23R,24S)-17,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-4-ium-4-olate

> <JCHEM_LOGP>
2.7919866093333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.420144077310436

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.751597552698385

> <JCHEM_PKA_STRONGEST_BASIC>
3.811464713557815

> <JCHEM_POLAR_SURFACE_AREA>
63.519999999999996

> <JCHEM_REFRACTIVITY>
123.97749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6R,9S,10R,11S,14S,15S,17S,18S,20S,23R,24S)-17,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-4-ium-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-FEB-24         0                                  
HETATM    1  O   UNK     0      14.846   1.906   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.415   1.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.207   2.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.776   1.726   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.552   0.202   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.345   1.157   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.760  -0.754   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.536  -2.277   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.744  -3.233   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.105  -2.845   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.897  -1.890   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       8.515  -3.382   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       9.121  -0.366   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      10.329  -1.322   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       7.741   0.317   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.664  -0.784   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       5.840  -2.085   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       7.379  -2.148   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       8.063  -0.768   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       6.555  -3.449   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.016  -3.386   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.302  -2.022   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       3.587  -0.657   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       5.126  -0.721   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.950   0.580   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       4.411   0.644   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.872   0.707   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0       3.696   2.008   0.000  0.00  0.00           O-1
HETATM   29  C   UNK     0       2.048  -0.594   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.510  -0.531   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.205   0.833   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.619   2.134   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.096   3.498   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.158   2.071   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.224  -1.895   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       2.763  -1.958   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.939  -3.259   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      12.968  -1.709   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      13.191  -0.186   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   13                                             
CONECT    6    5                                                            
CONECT    7    5    8   38   39                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   11   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   36                                             
CONECT   23   22                                                            
CONECT   24   22   16   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   30   35   36                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
CONECT   35   29                                                            
CONECT   36   29   22   37                                                  
CONECT   37   36                                                            
CONECT   38    7                                                            
CONECT   39    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₅NO₃

Average Mass

431.6610 Da

Monoisotopic Mass

431.33994 Da

IUPAC Name

(1R,2R,6R,9S,10R,11S,14S,15S,17S,18S,20S,23R,24S)-17,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-4-ium-4-olate

Traditional Name

(1R,2R,6R,9S,10R,11S,14S,15S,17S,18S,20S,23R,24S)-17,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-4-ium-4-olate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3([H])[C@@H](C)[C@]4([H])CC[C@@H](C)C[N+]4([O-])C[C@]3([H])[C@]1([H])C[C@@]1([H])[C@@]2([H])C[C@H](O)[C@@]2([H])C[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C27H45NO3/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25,31)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+,22+,23+,24-,25+,26+,27-,28?/m1/s1

InChI Key

HBQBSALMJFNZMJ-YQZJLUSRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	lijiayuan@simm.ac.cn	Not Available	Not Available	2024-02-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	lijiayuan@simm.ac.cn	Not Available	Not Available	2024-02-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	lijiayuan@simm.ac.cn	Not Available	Not Available	2024-02-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	lijiayuan@simm.ac.cn	Not Available	Not Available	2024-02-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	lijiayuan@simm.ac.cn	Not Available	Not Available	2024-02-13	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Cerveratrum-type alkaloids

Alternative Parents

Substituents

Cerveratrum-type alkaloid
Naphthylisoquinoline
Diterpenoid
Azasteroid
Quinolizidine
Naphthalene
Isoquinoline
Alkaloid or derivatives
Piperidine
Trialkyl amine oxide
Cyclic alcohol
Secondary alcohol
Azacycle
Organoheterocyclic compound
Trisubstituted n-oxide
N-oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Organic hyponitrite
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.79	ChemAxon
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	3.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.52 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	123.98 m³·mol⁻¹	ChemAxon
Polarizability	51.75 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

DOI: 10.1021/acs.jnatprod.3c00910

Showing NP-Card for 13-isopetilidine-β-N-oxide (NP0332492)

MOL for NP0332492 (13-isopetilidine-β-N-oxide)

3D MOL for NP0332492 (13-isopetilidine-β-N-oxide)

3D SDF for NP0332492 (13-isopetilidine-β-N-oxide)

3D-SDF for NP0332492 (13-isopetilidine-β-N-oxide)

PDB for NP0332492 (13-isopetilidine-β-N-oxide)

3D PDB for NP0332492 (13-isopetilidine-β-N-oxide)

SMILES for NP0332492 (13-isopetilidine-β-N-oxide)

INCHI for NP0332492 (13-isopetilidine-β-N-oxide)

Structure for NP0332492 (13-isopetilidine-β-N-oxide)

3D Structure for NP0332492 (13-isopetilidine-β-N-oxide)