NP-MRD: Showing NP-Card for palhinine A (NP0040060)

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Record Information

Version

2.0

Created at

2021-06-20 22:18:59 UTC

Updated at

2021-06-30 00:13:45 UTC

NP-MRD ID

NP0040060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

palhinine A

Provided By

JEOL Database JEOL Logo

Description

Palhinine A belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. palhinine A is found in Palhinhaea cernua. palhinine A was first documented in 2010 (Zhao, F.-W., et al.). Based on a literature review a small amount of articles have been published on Palhinine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100193D          

 46 49  0  0  0  0            999 V2000
    1.5247    0.1802    4.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.2701    3.8792 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9634   -0.2577    2.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4076    0.8876    1.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3950    2.0146    1.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0307    1.7360    0.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1681    0.4285    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.3107   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.1056   -0.5188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4145    1.3466   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2401    3.5228    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    4.1977    2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1212    1.4925    3.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3358    1.8208    3.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.0258    3.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7522   -0.3760    4.3329 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    0.4859    0.2701    3.8792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -0.2577    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    0.8876    1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    2.0146    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100193D          

 46 49  0  0  0  0            999 V2000
    1.5247    0.1802    4.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]23C(=O)C([H])([H])[C@]4([H])C([H])([H])[C@@]2([H])C([H])([H])C(=O)[C@]13C4([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-18-5-2-4-16-12-7-11(8-14(16)20)10-17(16,15(21)9-12)13(19)3-6-18/h11-13,19H,2-10H2,1H3/t11-,12-,13-,16+,17-/m0/s1

> <INCHI_KEY>
PHXIDWHIVDWGMJ-NTLKJNNPSA-N

> <FORMULA>
C17H25NO3

> <MOLECULAR_WEIGHT>
291.391

> <EXACT_MASS>
291.183443669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.214194595973087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,9S,12R,14S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.0^{1,9}.0^{9,14}]heptadecane-10,16-dione

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.9822000440000004

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.6470739002739

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.459918943312388

> <JCHEM_PKA_STRONGEST_BASIC>
7.832479689495253

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
79.7314

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,9S,12R,14S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.0^{1,9}.0^{9,14}]heptadecane-10,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.5247    0.1802    4.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.2701    3.8792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -0.2577    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    0.8876    1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    2.0146    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    1.7360    0.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1681    0.4285    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.3107   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.1056   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    1.3466   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6971    2.5375   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    2.8707   -0.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5829    4.1212    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    3.5228    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    4.1977    2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    1.9839    1.8180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5889    1.5847    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.4925    3.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3358    1.8208    3.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.0258    3.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522   -0.3760    4.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    0.6709    5.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.6994    4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -0.8588    5.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -0.8541    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.9529    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.3584    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    0.4727    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    2.6778    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.6148    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.7547    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -0.1516   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    1.1831   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    3.4029   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    2.2875   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    3.0346   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    4.8738    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    4.5706    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    2.3610    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875    0.6704    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    2.0416    3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984    2.8004    3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.5114    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -0.4746    3.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -1.4654    4.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -0.0304    5.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  6  5  1  1
  6 12  1  0
 12 11  1  0
 18 20  1  0
  6  7  1  0
 16 14  1  1
  7  9  1  0
 20 21  1  0
 11 10  1  0
 10  9  1  0
  6 16  1  0
 14 13  1  0
 16 17  1  0
 17 10  1  0
 21  2  1  0
 18 19  1  0
 13 12  1  0
 10 33  1  6
  2  3  1  0
 14 15  2  0
  7  8  2  0
  3  4  1  0
  2  1  1  0
 16 18  1  0
 12 36  1  6
 13 37  1  0
 13 38  1  0
 18 41  1  1
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
 11 34  1  0
 11 35  1  0
  9 31  1  0
  9 32  1  0
 17 39  1  0
 17 40  1  0
 19 42  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.525   0.180   4.907  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.486   0.270   3.879  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.963  -0.258   2.598  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.408   0.888   1.689  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.395   2.015   1.403  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.031   1.736   0.812  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.168   0.429   0.006  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.228  -0.311  -0.274  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.547   0.106  -0.519  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.414   1.347  -0.339  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.697   2.538  -0.993  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.383   2.871  -0.232  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.583   4.121   0.631  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.240   3.523   1.842  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.741   4.198   2.736  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.232   1.984   1.818  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.589   1.585   1.167  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.121   1.492   3.279  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.336   1.821   3.982  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.945  -0.026   3.430  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.752  -0.376   4.333  0.00  0.00           C+0
HETATM   22  H   UNK     0       1.196   0.671   5.830  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.434   0.699   4.586  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.783  -0.859   5.142  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.205  -0.854   2.087  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.802  -0.953   2.740  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.294   1.358   2.139  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.773   0.473   0.743  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.924   2.678   0.703  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.301   2.615   2.316  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.948  -0.755   0.026  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.464  -0.152  -1.580  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.390   1.183  -0.810  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.368   3.403  -1.040  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.453   2.288  -2.034  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.583   3.035  -0.963  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.222   4.874   0.164  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.631   4.571   0.926  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.349   2.361   1.324  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.987   0.670   1.624  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.332   2.042   3.803  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.398   2.800   3.984  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.831  -0.511   2.458  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.842  -0.475   3.877  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.633  -1.465   4.388  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.997  -0.030   5.346  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2   21    3    1                                                  
CONECT    3    2    4   25   26                                             
CONECT    4    5    3   27   28                                             
CONECT    5    4    6   29   30                                             
CONECT    6    5   12    7   16                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   31   32                                             
CONECT   10   11    9   17   33                                             
CONECT   11   12   10   34   35                                             
CONECT   12    6   11   13   36                                             
CONECT   13   14   12   37   38                                             
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   14    6   17   18                                             
CONECT   17   16   10   39   40                                             
CONECT   18   20   19   16   41                                             
CONECT   19   18   42                                                       
CONECT   20   18   21   43   44                                             
CONECT   21   20    2   45   46                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    1.5247    0.1802    4.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.2701    3.8792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -0.2577    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    0.8876    1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    2.0146    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    1.7360    0.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1681    0.4285    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.3107   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.1056   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    1.3466   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6971    2.5375   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    2.8707   -0.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5829    4.1212    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    3.5228    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    4.1977    2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    1.9839    1.8180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5889    1.5847    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.4925    3.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3358    1.8208    3.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.0258    3.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522   -0.3760    4.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    0.6709    5.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.6994    4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -0.8588    5.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -0.8541    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.9529    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.3584    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    0.4727    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    2.6778    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.6148    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.7547    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -0.1516   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    1.1831   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    3.4029   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    2.2875   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    3.0346   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    4.8738    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    4.5706    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    2.3610    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875    0.6704    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    2.0416    3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984    2.8004    3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.5114    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -0.4746    3.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -1.4654    4.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -0.0304    5.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  6  5  1  1
  6 12  1  0
 12 11  1  0
 18 20  1  0
  6  7  1  0
 16 14  1  1
  7  9  1  0
 20 21  1  0
 11 10  1  0
 10  9  1  0
  6 16  1  0
 14 13  1  0
 16 17  1  0
 17 10  1  0
 21  2  1  0
 18 19  1  0
 13 12  1  0
 10 33  1  6
  2  3  1  0
 14 15  2  0
  7  8  2  0
  3  4  1  0
  2  1  1  0
 16 18  1  0
 12 36  1  6
 13 37  1  0
 13 38  1  0
 18 41  1  1
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
 11 34  1  0
 11 35  1  0
  9 31  1  0
  9 32  1  0
 17 39  1  0
 17 40  1  0
 19 42  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₅NO₃

Average Mass

291.3910 Da

Monoisotopic Mass

291.18344 Da

IUPAC Name

(1S,2S,9S,12R,14S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.0^{1,9}.0^{9,14}]heptadecane-10,16-dione

Traditional Name

(1S,2S,9S,12R,14S)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.0^{1,9}.0^{9,14}]heptadecane-10,16-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]23C(=O)C([H])([H])[C@]4([H])C([H])([H])[C@@]2([H])C([H])([H])C(=O)[C@]13C4([H])[H]

InChI Identifier

InChI=1S/C17H25NO3/c1-18-5-2-4-16-12-7-11(8-14(16)20)10-17(16,15(21)9-12)13(19)3-6-18/h11-13,19H,2-10H2,1H3/t11-,12-,13-,16+,17-/m0/s1

InChI Key

PHXIDWHIVDWGMJ-NTLKJNNPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Palhinhaea cernua	JEOL database	Zhao, F.-W., et al, Org. Lett. 12, 3922 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.96	ALOGPS
logP	0.98	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.73 m³·mol⁻¹	ChemAxon
Polarizability	31.21 Å³	ChemAxon
Number of Rings	4	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

28288043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46933830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao, F.-W., et al. (2010). Zhao, F.-W., et al, Org. Lett. 12, 3922 (2010). Org. Lett..

Showing NP-Card for palhinine A (NP0040060)

MOL for NP0040060 (palhinine A)

3D MOL for NP0040060 (palhinine A)

3D SDF for NP0040060 (palhinine A)

3D-SDF for NP0040060 (palhinine A)

PDB for NP0040060 (palhinine A)

3D PDB for NP0040060 (palhinine A)

SMILES for NP0040060 (palhinine A)

INCHI for NP0040060 (palhinine A)

Structure for NP0040060 (palhinine A)

3D Structure for NP0040060 (palhinine A)