NP-MRD: Showing NP-Card for daphmalenine A (NP0040965)

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Record Information

Version

2.0

Created at

2021-06-20 22:59:38 UTC

Updated at

2021-06-30 00:15:12 UTC

NP-MRD ID

NP0040965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daphmalenine A

Provided By

JEOL Database JEOL Logo

Description

Daphmalenine A belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. daphmalenine A is found in Daphniphyllum himalense. daphmalenine A was first documented in 2011 (Zhang, Y., et al.). Based on a literature review very few articles have been published on Daphmalenine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100593D          

 63 67  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100593D          

 63 67  0  0  0  0            999 V2000
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    1.8405    0.5785   -0.0254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9530    1.8450   -0.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3502    1.5858    0.5723 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1384    2.8178    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2954   -0.7859   -0.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2239   -4.4202    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -5.7455    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    3.0551   -3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    3.0568   -4.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5831    0.5328   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -1.1890   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -2.6914   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -1.9268   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -3.4238    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.3776    3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -1.0424    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -2.7061    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.1151    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.0887    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.5833    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    1.1297    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.8201   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    2.6449    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    2.2050   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    2.6372    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    3.2269   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    3.5810    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.8771   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    0.3640    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -2.5720   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.3168   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.8536    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -5.7427   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -6.1110    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -6.4105    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 12  1  0  0  0  0
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 23 21  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 24 10  1  0  0  0  0
  7  6  1  6  0  0  0
 11 42  1  1  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
 13 14  2  0  0  0  0
  3  2  1  0  0  0  0
 11 26  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  1  0  0  0
  7  8  1  0  0  0  0
 26 25  1  0  0  0  0
 10  9  1  6  0  0  0
  8  9  1  0  0  0  0
 24  7  1  0  0  0  0
  2  1  1  0  0  0  0
 25 24  1  0  0  0  0
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  7 19  1  0  0  0  0
 27 29  1  0  0  0  0
 10 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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  1 33  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=O)C([H])([H])[C@@]3([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[C@]45C([H])([H])N(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C1([H])[H])[C@@]4(C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])O[C@]235

> <INCHI_IDENTIFIER>
InChI=1S/C23H33NO6/c1-4-15(25)6-7-20-13-30-23-17-9-18(26)22(23,28)8-5-14(20)11-24(2)12-21(20,23)10-16(17)19(27)29-3/h14,16-17,28H,4-13H2,1-3H3/t14-,16-,17+,20-,21+,22-,23-/m1/s1

> <INCHI_KEY>
BNSQPPYRCUIFLZ-LSLDVNGTSA-N

> <FORMULA>
C23H33NO6

> <MOLECULAR_WEIGHT>
419.518

> <EXACT_MASS>
419.230787787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.63019174229379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,5S,8S,11S,12R,15R,17R)-8-hydroxy-3-methyl-9-oxo-15-(3-oxopentyl)-13-oxa-3-azapentacyclo[9.4.2.0^{1,12}.0^{5,15}.0^{8,12}]heptadecane-17-carboxylate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.791647570666665

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.222844033390103

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.977936181913261

> <JCHEM_PKA_STRONGEST_BASIC>
8.344000416466052

> <JCHEM_POLAR_SURFACE_AREA>
93.14

> <JCHEM_REFRACTIVITY>
108.22069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,5S,8S,11S,12R,15R,17R)-8-hydroxy-3-methyl-9-oxo-15-(3-oxopentyl)-13-oxa-3-azapentacyclo[9.4.2.0^{1,12}.0^{5,15}.0^{8,12}]heptadecane-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
    5.0412    2.5041   -3.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    1.0895   -3.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7598   -1.9718   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -2.5177    0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -1.5942    1.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3037   -2.4115    1.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0496   -1.6735    2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -0.7936    3.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8405    0.5785   -0.0254 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3502    1.5858    0.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    2.8178    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.5361   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -0.7859   -0.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1691   -1.8004   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -2.4427    0.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5118   -3.8517   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0543    3.0551   -3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    3.0568   -4.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1859    0.5587   -3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    0.5596   -4.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -0.8008   -3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -0.9196   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.5328   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -1.1890   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -2.6914   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7725    1.1151    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.0887    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.5833    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    1.1297    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.8201   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    2.6449    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    2.2050   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    2.6372    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7444   -1.3168   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.8536    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -5.7427   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -6.1110    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -6.4105    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
 19 18  1  0
 17 18  1  0
 13 12  1  0
 24 23  1  1
 12 11  1  0
 23 21  1  0
 11 10  1  0
 21 22  1  0
 26 27  1  0
 21 20  1  0
 20 19  1  0
 24 10  1  0
  7  6  1  6
 11 42  1  1
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  5  3  1  0
 13 14  2  0
  3  2  1  0
 11 26  1  0
  3  4  2  0
 15 16  1  1
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 26 25  1  0
 10  9  1  6
  8  9  1  0
 24  7  1  0
  2  1  1  0
 25 24  1  0
 27 28  2  0
  7 19  1  0
 27 29  1  0
 10 15  1  0
 29 30  1  0
 15 17  1  0
 19 50  1  6
 26 60  1  1
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 25 59  1  0
 12 43  1  0
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 22 53  1  0
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  6 38  1  0
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  2 34  1  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
 30 61  1  0
 30 62  1  0
 30 63  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       5.041   2.504  -3.990  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.528   1.089  -3.789  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.116   1.052  -3.229  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.476   2.075  -2.997  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.542  -0.339  -2.990  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.153  -0.367  -2.330  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.136  -0.606  -0.783  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.760  -1.972  -0.448  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.044  -2.518   0.675  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.022  -1.594   1.055  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.304  -2.412   1.331  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.050  -1.674   2.448  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.992  -0.794   3.064  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.238  -0.021   3.985  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.373  -1.012   2.428  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.972  -2.090   3.196  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.316   0.174   2.533  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.349   0.294   1.414  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.841   0.579  -0.025  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.953   1.845  -0.052  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.350   1.586   0.572  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.138   2.818   0.643  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.079   0.536  -0.122  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.295  -0.786  -0.220  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.169  -1.800  -1.021  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.099  -2.443   0.013  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.512  -3.852  -0.375  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.288  -4.378  -1.455  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.224  -4.420   0.639  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.678  -5.745   0.361  0.00  0.00           C+0
HETATM   31  H   UNK     0       5.054   3.055  -3.043  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.407   3.057  -4.691  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.059   2.487  -4.390  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.186   0.559  -3.093  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.530   0.560  -4.747  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.461  -0.801  -3.982  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.268  -0.920  -2.414  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.583   0.533  -2.585  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.612  -1.189  -2.814  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.654  -2.691  -1.267  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.828  -1.927  -0.215  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.044  -3.424   1.667  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.428  -2.378   3.194  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.866  -1.042   2.088  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.345  -2.706   2.532  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.773   1.115   2.649  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.881   0.089   3.473  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.003  -0.583   1.430  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.009   1.130   1.689  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.757   0.820  -0.576  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.473   2.645   0.491  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.818   2.205  -1.077  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.088   2.637   1.160  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.357   3.227  -0.350  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.608   3.581   1.223  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.341   0.877  -1.133  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.030   0.364   0.393  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.564  -2.572  -1.509  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.744  -1.317  -1.820  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.023  -1.854   0.072  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.366  -5.743  -0.491  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.216  -6.111   1.240  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.829  -6.410   0.173  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1   34   35                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   36   37                                             
CONECT    6    7    5   38   39                                             
CONECT    7    6    8   24   19                                             
CONECT    8    7    9   40   41                                             
CONECT    9   10    8                                                       
CONECT   10   11   24    9   15                                             
CONECT   11   12   10   42   26                                             
CONECT   12   13   11   43   44                                             
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   10   17                                             
CONECT   16   15   45                                                       
CONECT   17   18   15   46   47                                             
CONECT   18   19   17   48   49                                             
CONECT   19   18   20    7   50                                             
CONECT   20   21   19   51   52                                             
CONECT   21   23   22   20                                                  
CONECT   22   21   53   54   55                                             
CONECT   23   24   21   56   57                                             
CONECT   24   23   10    7   25                                             
CONECT   25   26   24   58   59                                             
CONECT   26   27   11   25   60                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   61   62   63                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

RDKit          3D

63 67  0  0  0  0  0  0  0  0999 V2000
    5.0412    2.5041   -3.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    1.0895   -3.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    1.0517   -3.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    2.0752   -2.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -0.3388   -2.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -0.3667   -2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -0.6057   -0.7825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7598   -1.9718   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -2.5177    0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -1.5942    1.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3037   -2.4115    1.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0496   -1.6735    2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -0.7936    3.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -0.0214    3.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -1.0120    2.4279 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9717   -2.0901    3.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    0.1735    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    0.2941    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    0.5785   -0.0254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9530    1.8450   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    1.5858    0.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    2.8178    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.5361   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -0.7859   -0.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1691   -1.8004   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -2.4427    0.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5118   -3.8517   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -4.3776   -1.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -4.4202    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -5.7455    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    3.0551   -3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    3.0568   -4.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.4873   -4.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859    0.5587   -3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    0.5596   -4.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -0.8008   -3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -0.9196   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.5328   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -1.1890   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -2.6914   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -1.9268   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -3.4238    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.3776    3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -1.0424    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -2.7061    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.1151    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.0887    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.5833    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    1.1297    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.8201   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    2.6449    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    2.2050   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    2.6372    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    3.2269   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    3.5810    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.8771   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    0.3640    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -2.5720   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.3168   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.8536    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -5.7427   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -6.1110    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -6.4105    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
 19 18  1  0
 17 18  1  0
 13 12  1  0
 24 23  1  1
 12 11  1  0
 23 21  1  0
 11 10  1  0
 21 22  1  0
 26 27  1  0
 21 20  1  0
 20 19  1  0
 24 10  1  0
  7  6  1  6
 11 42  1  1
  6  5  1  0
  5  3  1  0
 13 14  2  0
  3  2  1  0
 11 26  1  0
  3  4  2  0
 15 16  1  1
  7  8  1  0
 26 25  1  0
 10  9  1  6
  8  9  1  0
 24  7  1  0
  2  1  1  0
 25 24  1  0
 27 28  2  0
  7 19  1  0
 27 29  1  0
 10 15  1  0
 29 30  1  0
 15 17  1  0
 19 50  1  6
 26 60  1  1
 25 58  1  0
 25 59  1  0
 12 43  1  0
 12 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 23 56  1  0
 23 57  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 20 51  1  0
 20 52  1  0
  6 38  1  0
  6 39  1  0
  5 36  1  0
  5 37  1  0
  2 34  1  0
  2 35  1  0
  8 40  1  0
  8 41  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₃₃NO₆

Average Mass

419.5180 Da

Monoisotopic Mass

419.23079 Da

IUPAC Name

methyl (1R,5S,8S,11S,12R,15R,17R)-8-hydroxy-3-methyl-9-oxo-15-(3-oxopentyl)-13-oxa-3-azapentacyclo[9.4.2.0^{1,12}.0^{5,15}.0^{8,12}]heptadecane-17-carboxylate

Traditional Name

methyl (1R,5S,8S,11S,12R,15R,17R)-8-hydroxy-3-methyl-9-oxo-15-(3-oxopentyl)-13-oxa-3-azapentacyclo[9.4.2.0^{1,12}.0^{5,15}.0^{8,12}]heptadecane-17-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C(=O)C([H])([H])[C@@]3([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[C@]45C([H])([H])N(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C1([H])[H])[C@@]4(C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])O[C@]235

InChI Identifier

InChI=1S/C23H33NO6/c1-4-15(25)6-7-20-13-30-23-17-9-18(26)22(23,28)8-5-14(20)11-24(2)12-21(20,23)10-16(17)19(27)29-3/h14,16-17,28H,4-13H2,1-3H3/t14-,16-,17+,20-,21+,22-,23-/m1/s1

InChI Key

BNSQPPYRCUIFLZ-LSLDVNGTSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daphniphyllum himalense	JEOL database	Zhang, Y., et al, Eur. J. Org. Chem. 2011, 4103.

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Monoterpenoid
Piperidine
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Ketone
Tertiary amine
Tertiary aliphatic amine
Azacycle
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic nitrogen compound
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	0.72	ALOGPS
logP	0.79	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	8.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.22 m³·mol⁻¹	ChemAxon
Polarizability	44.63 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	Yes	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

28288958

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54762565

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, Y., et al. (2011). Zhang, Y., et al, Eur. J. Org. Chem. 2011, 4103.. Eur. J. Org. Chem..

Showing NP-Card for daphmalenine A (NP0040965)

MOL for NP0040965 (daphmalenine A)

3D MOL for NP0040965 (daphmalenine A)

3D SDF for NP0040965 (daphmalenine A)

3D-SDF for NP0040965 (daphmalenine A)

PDB for NP0040965 (daphmalenine A)

3D PDB for NP0040965 (daphmalenine A)

SMILES for NP0040965 (daphmalenine A)

INCHI for NP0040965 (daphmalenine A)

Structure for NP0040965 (daphmalenine A)

3D Structure for NP0040965 (daphmalenine A)