NP-MRD: Showing NP-Card for corydendramine B (NP0029271)

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Record Information

Version

2.0

Created at

2021-06-19 20:56:26 UTC

Updated at

2021-06-29 23:56:31 UTC

NP-MRD ID

NP0029271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

corydendramine B

Provided By

JEOL Database JEOL Logo

Description

corydendramine B is found in Corydendrium parasiticum. corydendramine B was first documented in 2000 (Lindquist, N., et al.). Based on a literature review very few articles have been published on Corydendramine B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122563D          

 49 49  0  0  0  0            999 V2000
   -8.6247    1.1860    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    0.8011    2.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4924   -0.1713    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   -0.7420    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -1.6674    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692   -2.2363   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -3.2041   -1.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3156   -2.7009   -2.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4387   -1.5389   -2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -1.5810   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -0.4517   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -0.4916   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7227    2.2495   -2.2172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6011    1.8338   -1.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3677    2.9727   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    1.3181    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5954    0.7993    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    0.2350   -0.2955 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2000    1.6662    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2010    0.3111    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -7.5380    0.8011    2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924   -0.1713    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7289    1.3181    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8288    0.2350   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2000    1.6662    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2010    0.3111    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122563D          

 49 49  0  0  0  0            999 V2000
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 16 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  1  0  0  0
 16 43  1  6  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 13 38  1  1  0  0  0
 20 49  1  0  0  0  0
 12 37  1  0  0  0  0
 11 36  1  0  0  0  0
 10 35  1  0  0  0  0
  9 34  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  6 29  1  0  0  0  0
  5 28  1  0  0  0  0
  4 27  1  0  0  0  0
  3 26  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
 17 44  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[C@@]1([H])C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20)16(2)19-17/h4-7,10-13,16-20H,3,8-9,14-15H2,1-2H3/b5-4+,7-6+,11-10+,13-12+/t16-,17+,18+/m0/s1

> <INCHI_KEY>
DIPDTUOTIZEHEQ-SPUUGUOASA-N

> <FORMULA>
C18H29NO

> <MOLECULAR_WEIGHT>
275.436

> <EXACT_MASS>
275.224914558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.268230758485416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,6S)-6-[(1E,3E,7E,9E)-dodeca-1,3,7,9-tetraen-1-yl]-2-methylpiperidin-3-ol

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.092163980666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.608977808012952

> <JCHEM_PKA_STRONGEST_BASIC>
9.278517369715159

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
91.88090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S)-6-[(1E,3E,7E,9E)-dodeca-1,3,7,9-tetraen-1-yl]-2-methylpiperidin-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -8.6247    1.1860    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    0.8011    2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924   -0.1713    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   -0.7420    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -1.6674    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692   -2.2363   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -3.2041   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -2.7009   -2.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -1.5389   -2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -1.5810   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -0.4517   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -0.4916   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.6678   -1.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7589    1.1316   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    2.2495   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    1.8338   -1.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3677    2.9727   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    1.3181    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5954    0.7993    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    0.2350   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2000    1.6662    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2010    0.3111    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3210    1.8941    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0163    0.3735    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0261    1.7144    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.4138    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1481   -0.5193   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -1.8980    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -2.0133   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   -4.1402   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -3.4490   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -2.3987   -3.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -3.5354   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.6245   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -2.4958   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.4612   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.4031   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    1.5024   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.2935   -3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.4871   -3.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    3.1571   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    2.5199   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    1.0537   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025    2.6523   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    2.1516    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -0.0183    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    1.5950    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744    0.4277    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.0512    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0
 15 14  1  0
  9  8  1  0
 14 13  1  0
  8  7  1  0
 13 20  1  0
  7  6  1  0
  6  5  2  0
 13 12  1  0
  5  4  1  0
 18 16  1  0
  4  3  2  0
 12 11  2  0
  3  2  1  0
 18 20  1  0
  2  1  1  0
 11 10  1  0
 16 17  1  0
 16 15  1  0
 18 19  1  0
 18 45  1  1
 16 43  1  6
 15 41  1  0
 15 42  1  0
 14 39  1  0
 14 40  1  0
 13 38  1  1
 20 49  1  0
 12 37  1  0
 11 36  1  0
 10 35  1  0
  9 34  1  0
  8 32  1  0
  8 33  1  0
  7 30  1  0
  7 31  1  0
  6 29  1  0
  5 28  1  0
  4 27  1  0
  3 26  1  0
  2 24  1  0
  2 25  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 17 44  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.625   1.186   1.316  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.538   0.801   2.311  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.492  -0.171   1.833  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.410  -0.742   0.621  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.359  -1.667   0.265  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.269  -2.236  -0.947  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.183  -3.204  -1.335  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.316  -2.701  -2.497  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.439  -1.539  -2.113  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.098  -1.581  -2.123  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.278  -0.452  -1.752  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.064  -0.492  -1.762  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.943   0.668  -1.382  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.759   1.132  -2.598  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.723   2.249  -2.217  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.601   1.834  -1.038  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.368   2.973  -0.648  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.729   1.318   0.132  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.595   0.799   1.283  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.829   0.235  -0.296  0.00  0.00           N+0
HETATM   21  H   UNK     0      -8.200   1.666   0.428  0.00  0.00           H+0
HETATM   22  H   UNK     0      -9.201   0.311   0.997  0.00  0.00           H+0
HETATM   23  H   UNK     0      -9.321   1.894   1.777  0.00  0.00           H+0
HETATM   24  H   UNK     0      -8.016   0.374   3.200  0.00  0.00           H+0
HETATM   25  H   UNK     0      -7.026   1.714   2.637  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.738  -0.414   2.581  0.00  0.00           H+0
HETATM   27  H   UNK     0      -7.148  -0.519  -0.145  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.614  -1.898   1.024  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.010  -2.013  -1.711  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.667  -4.140  -1.641  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.548  -3.449  -0.475  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.950  -2.399  -3.339  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.700  -3.535  -2.855  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.954  -0.625  -1.823  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.587  -2.496  -2.417  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.790   0.461  -1.454  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.578  -1.403  -2.062  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.323   1.502  -1.028  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.330   0.294  -3.021  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.088   1.487  -3.390  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.160   3.157  -1.961  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.350   2.520  -3.075  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.299   1.054  -1.368  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.103   2.652  -0.097  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.134   2.152   0.530  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.247  -0.018   0.955  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.228   1.595   1.689  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.974   0.428   2.106  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.250  -0.051   0.495  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    1   24   25                                             
CONECT    3    4    2   26                                                  
CONECT    4    5    3   27                                                  
CONECT    5    6    4   28                                                  
CONECT    6    7    5   29                                                  
CONECT    7    8    6   30   31                                             
CONECT    8    9    7   32   33                                             
CONECT    9   10    8   34                                                  
CONECT   10    9   11   35                                                  
CONECT   11   12   10   36                                                  
CONECT   12   13   11   37                                                  
CONECT   13   14   20   12   38                                             
CONECT   14   15   13   39   40                                             
CONECT   15   14   16   41   42                                             
CONECT   16   18   17   15   43                                             
CONECT   17   16   44                                                       
CONECT   18   16   20   19   45                                             
CONECT   19   18   46   47   48                                             
CONECT   20   13   18   49                                                  
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

RDKit          3D

49 49  0  0  0  0  0  0  0  0999 V2000
   -8.6247    1.1860    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    0.8011    2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924   -0.1713    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   -0.7420    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -1.6674    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692   -2.2363   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -3.2041   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -2.7009   -2.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -1.5389   -2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -1.5810   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -0.4517   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -0.4916   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.6678   -1.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7589    1.1316   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    2.2495   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    1.8338   -1.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3677    2.9727   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    1.3181    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5954    0.7993    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    0.2350   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2000    1.6662    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2010    0.3111    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3210    1.8941    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0163    0.3735    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0261    1.7144    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.4138    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1481   -0.5193   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -1.8980    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -2.0133   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   -4.1402   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -3.4490   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -2.3987   -3.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -3.5354   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.6245   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -2.4958   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.4612   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.4031   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    1.5024   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.2935   -3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.4871   -3.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    3.1571   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    2.5199   -3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    1.0537   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025    2.6523   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    2.1516    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -0.0183    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    1.5950    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744    0.4277    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.0512    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0
 15 14  1  0
  9  8  1  0
 14 13  1  0
  8  7  1  0
 13 20  1  0
  7  6  1  0
  6  5  2  0
 13 12  1  0
  5  4  1  0
 18 16  1  0
  4  3  2  0
 12 11  2  0
  3  2  1  0
 18 20  1  0
  2  1  1  0
 11 10  1  0
 16 17  1  0
 16 15  1  0
 18 19  1  0
 18 45  1  1
 16 43  1  6
 15 41  1  0
 15 42  1  0
 14 39  1  0
 14 40  1  0
 13 38  1  1
 20 49  1  0
 12 37  1  0
 11 36  1  0
 10 35  1  0
  9 34  1  0
  8 32  1  0
  8 33  1  0
  7 30  1  0
  7 31  1  0
  6 29  1  0
  5 28  1  0
  4 27  1  0
  3 26  1  0
  2 24  1  0
  2 25  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 17 44  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₉NO

Average Mass

275.4360 Da

Monoisotopic Mass

275.22491 Da

IUPAC Name

(2S,3R,6S)-6-[(1E,3E,7E,9E)-dodeca-1,3,7,9-tetraen-1-yl]-2-methylpiperidin-3-ol

Traditional Name

(2S,3R,6S)-6-[(1E,3E,7E,9E)-dodeca-1,3,7,9-tetraen-1-yl]-2-methylpiperidin-3-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[C@@]1([H])C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20)16(2)19-17/h4-7,10-13,16-20H,3,8-9,14-15H2,1-2H3/b5-4+,7-6+,11-10+,13-12+/t16-,17+,18+/m0/s1

InChI Key

DIPDTUOTIZEHEQ-SPUUGUOASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corydendrium parasiticum	JEOL database	Lindquist, N., et al, J. Nat. Prod. 63, 1290 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
Secondary alcohol
1,2-aminoalcohol
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.62	ALOGPS
logP	4.09	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.61	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.88 m³·mol⁻¹	ChemAxon
Polarizability	35.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

8787831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10612465

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lindquist, N., et al. (2000). Lindquist, N., et al, J. Nat. Prod. 63, 1290 (2000). J. Nat. Prod..

Showing NP-Card for corydendramine B (NP0029271)

MOL for NP0029271 (corydendramine B)

3D MOL for NP0029271 (corydendramine B)

3D SDF for NP0029271 (corydendramine B)

3D-SDF for NP0029271 (corydendramine B)

PDB for NP0029271 (corydendramine B)

3D PDB for NP0029271 (corydendramine B)

SMILES for NP0029271 (corydendramine B)

INCHI for NP0029271 (corydendramine B)

Structure for NP0029271 (corydendramine B)

3D Structure for NP0029271 (corydendramine B)