NP-MRD: Showing NP-Card for Cermizine A (NP0027224)

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Record Information

Version

1.0

Created at

2021-06-19 18:54:36 UTC

Updated at

2021-06-29 23:53:13 UTC

NP-MRD ID

NP0027224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cermizine A

Provided By

JEOL Database JEOL Logo

Description

Cermizine A is found in Lycopodium and Lycopodium cernuum . It was first documented in 2004 (Morita, H., et al.). Based on a literature review very few articles have been published on 2-[(2S,4aS,5S,7R,8aR)-7-methyl-5-{[(2S)-1-methylpiperidin-2-yl]methyl}-decahydroquinolin-2-yl]acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120543D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192120543D          

 57 59  0  0  0  0            999 V2000
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   -0.2184    0.9687   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -1.3461   -3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.1518   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -2.5505   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -1.1204   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -1.5395   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -1.3680   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    0.7382   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    0.9560   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.2587   -4.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    1.2017   -4.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.3242   -4.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    2.9095    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.2012    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.9654    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.7631    3.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    1.1926    4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    1.3033    3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    3.3166    4.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    3.7651    4.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    1.9464    7.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    3.3780    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    3.4353    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    1.8960    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    0.6153    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 11  1  0  0  0  0
 13  4  1  0  0  0  0
 22 23  1  0  0  0  0
 23  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
  6 33  1  6  0  0  0
 16 21  1  0  0  0  0
  4 30  1  1  0  0  0
 21 22  1  0  0  0  0
 13 45  1  6  0  0  0
 13 14  1  0  0  0  0
 22 55  1  6  0  0  0
 13 22  1  0  0  0  0
 16 17  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
  9  8  1  0  0  0  0
 18 20  1  0  0  0  0
  8  7  1  0  0  0  0
 18 19  2  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  6  0  0  0
 21 54  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
  2 27  1  6  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 20 53  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])N([H])[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]3([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@]2([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H34N2O2/c1-13-9-14(11-16-5-3-4-8-21(16)2)17-7-6-15(12-19(22)23)20-18(17)10-13/h13-18,20H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,16+,17+,18-/m1/s1

> <INCHI_KEY>
DZBDDACPJRFJGO-NXBFSHDWSA-N

> <FORMULA>
C19H34N2O2

> <MOLECULAR_WEIGHT>
322.493

> <EXACT_MASS>
322.262028343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38069437218221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S,4aS,5S,7R,8aR)-7-methyl-5-{[(2S)-1-methylpiperidin-2-yl]methyl}-decahydroquinolin-2-yl]acetic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
0.20075389327562726

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7214193109319655

> <JCHEM_PKA_STRONGEST_BASIC>
10.80615063844925

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
92.6687

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4aS,5S,7R,8aR)-7-methyl-5-{[(2S)-1-methylpiperidin-2-yl]methyl}-decahydroquinolin-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.2662   -0.2094   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    1.2313   -0.9683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4282    1.5244   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    1.2092   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0985    1.4505   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    0.6542   -2.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3555   -0.8735   -2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.4572   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -1.0359   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    0.4800   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.0617   -2.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    0.8048   -4.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    2.0306    0.8221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0743    1.1729    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    1.8602    3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    2.2179    3.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1986    2.9258    4.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    1.9909    5.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    0.7723    5.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    2.6546    7.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    3.1157    2.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    2.5729    0.9882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9835    1.5349    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -0.4088   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842   -0.3922   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -0.9301   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340    1.8850   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.9622   -2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    2.5850   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    0.1449   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.2382   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    2.5218   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.9687   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -1.3461   -3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.1518   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -2.5505   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -1.1204   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -1.5395   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -1.3680   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    0.7382   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    0.9560   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.2587   -4.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    1.2017   -4.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.3242   -4.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    2.9095    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.2012    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.9654    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.7631    3.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    1.1926    4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    1.3033    3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    3.3166    4.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    3.7651    4.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    1.9464    7.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    3.3780    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    3.4353    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    1.8960    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    0.6153    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 11  1  0
 13  4  1  0
 22 23  1  0
 23  2  1  0
  2  3  1  0
  3  4  1  0
  6  7  1  0
  4  5  1  0
  5  6  1  0
 11 10  1  0
  2  1  1  0
 15 14  1  0
  6 33  1  6
 16 21  1  0
  4 30  1  1
 21 22  1  0
 13 45  1  6
 13 14  1  0
 22 55  1  6
 13 22  1  0
 16 17  1  0
 10  9  1  0
 17 18  1  0
  9  8  1  0
 18 20  1  0
  8  7  1  0
 18 19  2  0
 15 16  1  0
 11 12  1  0
 10 40  1  0
 10 41  1  0
  9 38  1  0
  9 39  1  0
  8 36  1  0
  8 37  1  0
  7 34  1  0
  7 35  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 21 54  1  0
 14 46  1  0
 14 47  1  0
 23 56  1  0
 23 57  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  5 31  1  0
  5 32  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 12 42  1  0
 12 43  1  0
 12 44  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      -4.266  -0.209  -1.260  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.840   1.231  -0.968  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.428   1.524  -1.516  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.324   1.209  -0.496  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.099   1.450  -1.062  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.484   0.654  -2.338  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.356  -0.874  -2.180  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.436  -1.457  -1.277  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.817  -1.036  -1.762  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.910   0.480  -1.942  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.843   1.062  -2.770  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.067   0.805  -4.193  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.512   2.031   0.822  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.074   1.173   2.024  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.387   1.860   3.345  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.877   2.218   3.434  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.199   2.926   4.759  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.106   1.991   5.934  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.135   0.772   5.917  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.024   2.655   7.104  0.00  0.00           O+0
HETATM   21  N   UNK     0      -3.226   3.116   2.324  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.952   2.573   0.988  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.983   1.535   0.535  0.00  0.00           C+0
HETATM   24  H   UNK     0      -4.253  -0.409  -2.336  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.284  -0.392  -0.900  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.599  -0.930  -0.775  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.534   1.885  -1.514  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.283   0.962  -2.444  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.364   2.585  -1.793  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.410   0.145  -0.246  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.817   1.238  -0.262  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.203   2.522  -1.285  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.218   0.969  -3.119  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.432  -1.346  -3.168  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.633  -1.152  -1.803  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.363  -2.551  -1.268  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.285  -1.120  -0.245  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.042  -1.540  -2.710  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.575  -1.368  -1.044  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.893   0.738  -2.358  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.894   0.956  -0.955  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.037  -0.259  -4.449  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.040   1.202  -4.504  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.317   1.324  -4.800  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.851   2.910   0.796  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.584   0.201   2.004  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.001   0.965   1.968  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.770   2.763   3.443  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.100   1.193   4.166  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.479   1.303   3.364  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.223   3.317   4.746  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.510   3.765   4.917  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.988   1.946   7.781  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.210   3.378   2.385  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.053   3.435   0.315  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.003   1.896   0.723  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.873   0.615   1.123  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2   23    3    1   27                                             
CONECT    3    2    4   28   29                                             
CONECT    4   13    3    5   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6   11    7    5   33                                             
CONECT    7    6    8   34   35                                             
CONECT    8    9    7   36   37                                             
CONECT    9   10    8   38   39                                             
CONECT   10   11    9   40   41                                             
CONECT   11    6   10   12                                                  
CONECT   12   11   42   43   44                                             
CONECT   13    4   45   14   22                                             
CONECT   14   15   13   46   47                                             
CONECT   15   14   16   48   49                                             
CONECT   16   21   17   15   50                                             
CONECT   17   16   18   51   52                                             
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   53                                                       
CONECT   21   16   22   54                                                  
CONECT   22   23   21   55   13                                             
CONECT   23   22    2   56   57                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -4.2662   -0.2094   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    1.2313   -0.9683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4282    1.5244   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    1.2092   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0985    1.4505   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    0.6542   -2.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3555   -0.8735   -2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.4572   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -1.0359   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    0.4800   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.0617   -2.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    0.8048   -4.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    2.0306    0.8221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0743    1.1729    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    1.8602    3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    2.2179    3.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1986    2.9258    4.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    1.9909    5.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    0.7723    5.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    2.6546    7.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    3.1157    2.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    2.5729    0.9882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9835    1.5349    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -0.4088   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842   -0.3922   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -0.9301   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340    1.8850   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.9622   -2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    2.5850   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    0.1449   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.2382   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    2.5218   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.9687   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -1.3461   -3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.1518   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -2.5505   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -1.1204   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -1.5395   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -1.3680   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    0.7382   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    0.9560   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.2587   -4.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    1.2017   -4.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.3242   -4.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    2.9095    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.2012    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.9654    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.7631    3.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    1.1926    4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    1.3033    3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    3.3166    4.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    3.7651    4.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    1.9464    7.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    3.3780    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    3.4353    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    1.8960    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    0.6153    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 11  1  0
 13  4  1  0
 22 23  1  0
 23  2  1  0
  2  3  1  0
  3  4  1  0
  6  7  1  0
  4  5  1  0
  5  6  1  0
 11 10  1  0
  2  1  1  0
 15 14  1  0
  6 33  1  6
 16 21  1  0
  4 30  1  1
 21 22  1  0
 13 45  1  6
 13 14  1  0
 22 55  1  6
 13 22  1  0
 16 17  1  0
 10  9  1  0
 17 18  1  0
  9  8  1  0
 18 20  1  0
  8  7  1  0
 18 19  2  0
 15 16  1  0
 11 12  1  0
 10 40  1  0
 10 41  1  0
  9 38  1  0
  9 39  1  0
  8 36  1  0
  8 37  1  0
  7 34  1  0
  7 35  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 21 54  1  0
 14 46  1  0
 14 47  1  0
 23 56  1  0
 23 57  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  5 31  1  0
  5 32  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-[(2S,4AS,5S,7R,8ar)-7-methyl-5-{[(2S)-1-methylpiperidin-2-yl]methyl}-decahydroquinolin-2-yl]acetate	Generator

Chemical Formula

C₁₉H₃₄N₂O₂

Average Mass

322.4930 Da

Monoisotopic Mass

322.26203 Da

IUPAC Name

2-[(2S,4aS,5S,7R,8aR)-7-methyl-5-{[(2S)-1-methylpiperidin-2-yl]methyl}-decahydroquinolin-2-yl]acetic acid

Traditional Name

[(2S,4aS,5S,7R,8aR)-7-methyl-5-{[(2S)-1-methylpiperidin-2-yl]methyl}-decahydroquinolin-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]1([H])N([H])[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]3([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@]2([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C19H34N2O2/c1-13-9-14(11-16-5-3-4-8-21(16)2)17-7-6-15(12-19(22)23)20-18(17)10-13/h13-18,20H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,16+,17+,18-/m1/s1

InChI Key

DZBDDACPJRFJGO-NXBFSHDWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Lycopodium	JEOL database	Morita, H., et al, Tetrahedron 60, 7015 (2004)
Palhinhaea cernua	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolidines

Sub Class

Not Available

Direct Parent

Quinolidines

Alternative Parents

Substituents

Quinolidine
Piperidine
Amino acid or derivatives
Tertiary amine
Amino acid
Tertiary aliphatic amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Azacycle
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
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	1.97	ALOGPS
logP	0.2	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	10.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.67 m³·mol⁻¹	ChemAxon
Polarizability	38.38 Å³	ChemAxon
Number of Rings	3	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

8511733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10336274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morita, H., et al. (2004). Morita, H., et al, Tetrahedron 60, 7015 (2004). Tetrahedron.

Showing NP-Card for Cermizine A (NP0027224)

MOL for NP0027224 (Cermizine A)

3D MOL for NP0027224 (Cermizine A)

3D SDF for NP0027224 (Cermizine A)

3D-SDF for NP0027224 (Cermizine A)

PDB for NP0027224 (Cermizine A)

3D PDB for NP0027224 (Cermizine A)

SMILES for NP0027224 (Cermizine A)

INCHI for NP0027224 (Cermizine A)

Structure for NP0027224 (Cermizine A)

3D Structure for NP0027224 (Cermizine A)