NP-MRD: Showing NP-Card for caldaphnidine M (NP0037829)

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Record Information

Version

2.0

Created at

2021-06-20 20:39:46 UTC

Updated at

2021-06-30 00:10:16 UTC

NP-MRD ID

NP0037829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caldaphnidine M

Provided By

JEOL Database JEOL Logo

Description

caldaphnidine M is found in Daphniphyllum calycinum. caldaphnidine M was first documented in 2008 (Zhang, C.-R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122393D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122393D          

 57 61  0  0  0  0            999 V2000
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    3.7082   -2.2847    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -0.6181    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    0.2249    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    2.0491    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    1.3941    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.7281   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -0.2412   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.9034   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.0025   -3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.2627   -4.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    1.1190   -3.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -2.9217   -3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.6579   -4.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.8188   -3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -2.5835   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -2.6626   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -1.2432   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    0.2800   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.9139    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -2.5175    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -0.0607    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    0.1845    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -2.1433    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -3.0676   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  1  0  0  0  0
 17 23  1  0  0  0  0
  9 10  1  0  0  0  0
 23  4  1  0  0  0  0
 19 18  1  0  0  0  0
  7  6  1  0  0  0  0
 17 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
 16 12  1  0  0  0  0
  4  2  1  0  0  0  0
 23 24  1  0  0  0  0
 12 11  1  6  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
 20 22  1  0  0  0  0
  7  9  1  0  0  0  0
 20 21  2  0  0  0  0
 12 13  1  0  0  0  0
  7  8  1  1  0  0  0
 13 14  1  0  0  0  0
 23 57  1  6  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
  9 24  1  0  0  0  0
 24 12  1  0  0  0  0
 16 15  1  0  0  0  0
  9 40  1  1  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 16 51  1  1  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
  4 32  1  1  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  2 28  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 22 56  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]12[C@@]3([H])N4[C@@]([H])(C([H])([H])C([H])([H])[C@@]44C([H])([H])C([H])([H])C([H])([H])[C@@]14[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO2/c1-13(2)14-6-10-19(3)16-7-11-20-9-4-5-15(20)21(19,12-8-17(23)24)18(14)22(16)20/h13-16,18H,4-12H2,1-3H3,(H,23,24)/t14-,15-,16+,18+,19+,20-,21+/m1/s1

> <INCHI_KEY>
WONKRVWAUGXLFM-XDMKCASTSA-N

> <FORMULA>
C21H33NO2

> <MOLECULAR_WEIGHT>
331.5

> <EXACT_MASS>
331.251129307

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38449536978686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2R,3S,7R,10S,12S,13R)-1-methyl-13-(propan-2-yl)-11-azapentacyclo[8.5.0.0^{2,12}.0^{3,7}.0^{7,11}]pentadecan-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
1.2471563093242468

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.456336552152723

> <JCHEM_PKA_STRONGEST_BASIC>
10.514256205574613

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
93.8791

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,3S,7R,10S,12S,13R)-13-isopropyl-1-methyl-11-azapentacyclo[8.5.0.0^{2,12}.0^{3,7}.0^{7,11}]pentadecan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.4863   -4.9987   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -3.9285   -0.8723 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3181   -4.6337    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -2.8889   -0.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3259   -1.8573    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -0.5377    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -0.0684   -0.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1819    1.3462    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -0.1661   -1.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0903    0.9074   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    0.4001   -3.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -0.9243   -2.7607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1619   -1.8840   -3.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -1.7407   -3.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -1.6570   -1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -0.7472   -1.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5009   -1.1351   -0.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2730   -1.5992    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -0.5824    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -1.2619    2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -1.4420    3.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -1.7151    1.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -2.2499   -0.9927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8084   -1.4246   -2.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -4.5718   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -5.4895   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -5.7700   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -3.3994   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -5.1340    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -3.9307    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -5.3899   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -3.4444    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -1.6443    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -2.2847    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -0.6181    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    0.2249    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    2.0491    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    1.3941    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.7281   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -0.2412   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.9034   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.0025   -3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.2627   -4.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    1.1190   -3.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -2.9217   -3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.6579   -4.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.8188   -3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -2.5835   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -2.6626   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -1.2432   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    0.2800   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.9139    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -2.5175    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -0.0607    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    0.1845    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -2.1433    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -3.0676   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  1  0
 17 23  1  0
  9 10  1  0
 23  4  1  0
 19 18  1  0
  7  6  1  0
 17 18  1  1
  4  5  1  0
  6  5  1  0
 16 12  1  0
  4  2  1  0
 23 24  1  0
 12 11  1  6
  2  1  1  0
 10 11  1  0
 19 20  1  0
 17 16  1  0
 20 22  1  0
  7  9  1  0
 20 21  2  0
 12 13  1  0
  7  8  1  1
 13 14  1  0
 23 57  1  6
 14 15  1  0
  2  3  1  0
  9 24  1  0
 24 12  1  0
 16 15  1  0
  9 40  1  1
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 19 54  1  0
 19 55  1  0
 18 52  1  0
 18 53  1  0
 16 51  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
  4 32  1  1
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  2 28  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 22 56  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.486  -4.999  -1.586  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.321  -3.929  -0.872  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.318  -4.634   0.059  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.443  -2.889  -0.102  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.326  -1.857   0.622  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.628  -0.538   0.940  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.641  -0.068  -0.165  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.182   1.346   0.208  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.369  -0.166  -1.550  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.090   0.907  -2.600  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.916   0.400  -3.413  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.540  -0.924  -2.761  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.162  -1.884  -3.729  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.635  -1.741  -3.375  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.613  -1.657  -1.855  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.412  -0.747  -1.549  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.501  -1.135  -0.347  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.273  -1.599   0.903  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.250  -0.582   1.485  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.212  -1.262   2.418  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.054  -1.442   3.613  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.313  -1.715   1.789  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.346  -2.250  -0.993  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.808  -1.425  -2.149  0.00  0.00           N+0
HETATM   25  H   UNK     0       1.906  -4.572  -2.410  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.795  -5.489  -0.893  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.130  -5.770  -2.024  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.904  -3.399  -1.638  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.801  -5.134   0.885  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.041  -3.931   0.484  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.894  -5.390  -0.486  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.910  -3.444   0.683  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.217  -1.644   0.018  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.708  -2.285   1.558  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.112  -0.618   1.904  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.404   0.225   1.091  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.022   2.049   0.152  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.812   1.394   1.235  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.392   1.728  -0.443  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.455  -0.241  -1.432  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.909   1.903  -2.190  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.958   1.002  -3.265  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.237   0.263  -4.453  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.090   1.119  -3.418  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.153  -2.922  -3.565  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.027  -1.658  -4.783  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.045  -0.819  -3.804  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.232  -2.583  -3.735  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.497  -2.663  -1.439  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.546  -1.243  -1.460  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.779   0.280  -1.459  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.410  -1.914   1.699  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.822  -2.518   0.657  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.826  -0.061   0.715  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.730   0.185   2.065  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.835  -2.143   2.500  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.704  -3.068  -1.338  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    4    1    3   28                                             
CONECT    3    2   29   30   31                                             
CONECT    4   23    5    2   32                                             
CONECT    5    4    6   33   34                                             
CONECT    6    7    5   35   36                                             
CONECT    7   17    6    9    8                                             
CONECT    8    7   37   38   39                                             
CONECT    9   10    7   24   40                                             
CONECT   10    9   11   41   42                                             
CONECT   11   12   10   43   44                                             
CONECT   12   16   11   13   24                                             
CONECT   13   12   14   45   46                                             
CONECT   14   13   15   47   48                                             
CONECT   15   14   16   49   50                                             
CONECT   16   12   17   15   51                                             
CONECT   17    7   23   18   16                                             
CONECT   18   19   17   52   53                                             
CONECT   19   18   20   54   55                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   56                                                       
CONECT   23   17    4   24   57                                             
CONECT   24   23    9   12                                                  
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

RDKit          3D

57 61  0  0  0  0  0  0  0  0999 V2000
    2.4863   -4.9987   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -3.9285   -0.8723 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3181   -4.6337    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -2.8889   -0.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6406   -0.0684   -0.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8084   -1.4246   -2.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1298   -5.7700   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0409   -3.9307    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -5.3899   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -3.4444    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -1.6443    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -2.2847    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -0.6181    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    0.2249    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    2.0491    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    1.3941    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.7281   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -0.2412   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.9034   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.0025   -3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.2627   -4.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    1.1190   -3.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -2.9217   -3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.6579   -4.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.8188   -3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -2.5835   -3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -2.6626   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -1.2432   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    0.2800   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.9139    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -2.5175    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -0.0607    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    0.1845    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -2.1433    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -3.0676   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  1  0
 17 23  1  0
  9 10  1  0
 23  4  1  0
 19 18  1  0
  7  6  1  0
 17 18  1  1
  4  5  1  0
  6  5  1  0
 16 12  1  0
  4  2  1  0
 23 24  1  0
 12 11  1  6
  2  1  1  0
 10 11  1  0
 19 20  1  0
 17 16  1  0
 20 22  1  0
  7  9  1  0
 20 21  2  0
 12 13  1  0
  7  8  1  1
 13 14  1  0
 23 57  1  6
 14 15  1  0
  2  3  1  0
  9 24  1  0
 24 12  1  0
 16 15  1  0
  9 40  1  1
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 19 54  1  0
 19 55  1  0
 18 52  1  0
 18 53  1  0
 16 51  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
  4 32  1  1
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  2 28  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 22 56  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₃NO₂

Average Mass

331.5000 Da

Monoisotopic Mass

331.25113 Da

IUPAC Name

3-[(1R,2R,3S,7R,10S,12S,13R)-1-methyl-13-(propan-2-yl)-11-azapentacyclo[8.5.0.0^{2,12}.0^{3,7}.0^{7,11}]pentadecan-2-yl]propanoic acid

Traditional Name

3-[(1R,2R,3S,7R,10S,12S,13R)-13-isopropyl-1-methyl-11-azapentacyclo[8.5.0.0^{2,12}.0^{3,7}.0^{7,11}]pentadecan-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@@]12[C@@]3([H])N4[C@@]([H])(C([H])([H])C([H])([H])[C@@]44C([H])([H])C([H])([H])C([H])([H])[C@@]14[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H33NO2/c1-13(2)14-6-10-19(3)16-7-11-20-9-4-5-15(20)21(19,12-8-17(23)24)18(14)22(16)20/h13-16,18H,4-12H2,1-3H3,(H,23,24)/t14-,15-,16+,18+,19+,20-,21+/m1/s1

InChI Key

WONKRVWAUGXLFM-XDMKCASTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Daphniphyllum calycinum	JEOL database	Zhang, C.-R., et al, J. Nat. Prod. 71, 1663 (2008)

Chemical Taxonomy

Classification

Not classified

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	3.61	ALOGPS
logP	1.25	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	10.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.88 m³·mol⁻¹	ChemAxon
Polarizability	38.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhang, C.-R., et al. (2008). Zhang, C.-R., et al, J. Nat. Prod. 71, 1663 (2008). J. Nat. Prod..

Showing NP-Card for caldaphnidine M (NP0037829)

MOL for NP0037829 (caldaphnidine M)

3D MOL for NP0037829 (caldaphnidine M)

3D SDF for NP0037829 (caldaphnidine M)

3D-SDF for NP0037829 (caldaphnidine M)

PDB for NP0037829 (caldaphnidine M)

3D PDB for NP0037829 (caldaphnidine M)

SMILES for NP0037829 (caldaphnidine M)

INCHI for NP0037829 (caldaphnidine M)

Structure for NP0037829 (caldaphnidine M)

3D Structure for NP0037829 (caldaphnidine M)