NP-MRD: Showing NP-Card for maclekarpine E (NP0039305)

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Record Information

Version

2.0

Created at

2021-06-20 21:46:38 UTC

Updated at

2021-06-30 00:12:34 UTC

NP-MRD ID

NP0039305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

maclekarpine E

Provided By

JEOL Database JEOL Logo

Description

maclekarpine E is found in Macleaya microcarpa. maclekarpine E was first documented in 2010 (Deng, A.-j.,et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123463D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123463D          

 59 65  0  0  0  0            999 V2000
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    5.0220    2.8490   -3.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    3.9932   -4.1246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8513    4.3279   -4.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.4195    4.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    1.4143    5.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    2.7228    4.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    3.6816    5.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    5.8644    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    4.2949    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    4.5890    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.2915    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -1.2758    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.7306    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -2.1648   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -1.0139   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8917    2.6708   -4.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    3.8935   -5.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.8344   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.3360   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8455    3.7841   -4.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    4.8561   -3.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.6043    4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.1723    6.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    4.5108    5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 27 18  2  0  0  0  0
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 19 18  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 29  1  0  0  0  0
 14 13  1  0  0  0  0
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 18 10  1  0  0  0  0
  9  8  1  0  0  0  0
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 13 17  1  0  0  0  0
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 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
 26 25  1  0  0  0  0
  6  5  1  0  0  0  0
 25 24  2  0  0  0  0
  5 33  1  0  0  0  0
 21 20  1  0  0  0  0
 33 34  2  0  0  0  0
  9 14  2  0  0  0  0
 34 35  1  0  0  0  0
 10 11  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 12 13  2  0  0  0  0
 35 36  1  0  0  0  0
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  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
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  8 43  1  0  0  0  0
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 29 54  1  0  0  0  0
 16 46  1  0  0  0  0
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  4 40  1  0  0  0  0
 36 59  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])[C@]2([H])N(C3=C(C([H])=C([H])C4=C3C([H])=C3OC([H])([H])OC3=C4[H])C3=C([H])C([H])=C4OC([H])([H])OC4=C23)C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H23NO6/c1-30-21(8-3-16-4-9-22(31)24(11-16)32-2)27-18(7-10-23-29(27)36-15-33-23)19-6-5-17-12-25-26(35-14-34-25)13-20(17)28(19)30/h3-13,21,31H,14-15H2,1-2H3/b8-3+/t21-/m0/s1

> <INCHI_KEY>
UPUBAPAANAAZBG-OYCQWZNWSA-N

> <FORMULA>
C29H23NO6

> <MOLECULAR_WEIGHT>
481.504

> <EXACT_MASS>
481.152537465

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
51.58053187782492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-4-[(E)-2-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2(10),3,8,11,14,16,21-octaen-23-yl]ethenyl]phenol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.648605303333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.982137362470194

> <JCHEM_PKA_STRONGEST_BASIC>
0.9560524773873657

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
135.20690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(E)-2-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2(10),3,8,11,14,16,21-octaen-23-yl]ethenyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 65  0  0  0  0  0  0  0  0999 V2000
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   -1.1750   -1.0391   -1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4383    0.0425   -2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    0.9631   -3.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    1.9835   -4.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    2.1427   -3.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    3.2006   -4.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    3.3572   -4.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    2.5161   -3.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    1.4664   -2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.2393   -3.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.1722   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7768   -1.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -1.7703   -2.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220    2.8490   -3.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    3.9932   -4.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    4.3279   -4.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.4195    4.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    1.4143    5.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    2.7228    4.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    3.6816    5.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    5.8644    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    4.2949    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    4.5890    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.2915    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -1.2758    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.7306    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -2.1648   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -1.0139   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -2.7859   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -5.2812    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -4.0248    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.9186   -3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    2.6708   -4.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    3.8935   -5.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.8344   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.3360   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -1.3175   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -2.4794   -2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    3.7841   -4.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    4.8561   -3.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.6043    4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.1723    6.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    4.5108    5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 27 18  2  0
 20 19  2  0
 19 18  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 23  1  0
 27 26  1  0
 28 29  1  0
 14 13  1  0
 21 26  2  0
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 18 10  1  0
  9  8  1  0
  8 28  1  0
 13 17  1  0
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 15 14  1  0
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  7  6  2  0
 26 25  1  0
  6  5  1  0
 25 24  2  0
  5 33  1  0
 21 20  1  0
 33 34  2  0
  9 14  2  0
 34 35  1  0
 10 11  2  0
 35  3  2  0
 11 12  1  0
  3  4  1  0
  4  5  2  0
 12 13  2  0
 35 36  1  0
 23 24  1  0
  3  2  1  0
 23 22  2  0
  2  1  1  0
 19 48  1  0
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 22 50  1  0
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 31 55  1  0
 31 56  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 16 46  1  0
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 33 57  1  0
 34 58  1  0
  4 40  1  0
 36 59  1  0
  1 37  1  0
  1 38  1  0
  1 39  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       2.278   4.785   1.876  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.053   4.397   3.227  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.790   3.069   3.445  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.743   2.067   2.474  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.454   0.739   2.833  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.430  -0.337   1.834  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.870  -0.203   0.620  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.859  -1.279  -0.440  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.536  -1.686  -0.847  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.175  -1.039  -1.932  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.479  -1.461  -2.294  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.147  -2.472  -1.592  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.496  -3.055  -0.531  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.227  -2.677  -0.167  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.768  -3.390   0.901  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.904  -4.235   1.178  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.996  -4.043   0.257  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.438   0.043  -2.632  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.070   0.963  -3.481  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.354   1.984  -4.110  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.016   2.143  -3.891  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.705   3.201  -4.511  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.046   3.357  -4.245  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.712   2.516  -3.393  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.072   1.466  -2.770  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.697   1.239  -3.022  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.964   0.172  -2.419  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.623  -0.777  -1.595  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.397  -1.770  -2.338  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.022   2.849  -3.251  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.106   3.993  -4.125  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.851   4.328  -4.753  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.240   0.420   4.181  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.285   1.414   5.157  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.556   2.723   4.781  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.596   3.682   5.757  0.00  0.00           O+0
HETATM   37  H   UNK     0       2.459   5.864   1.865  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.168   4.295   1.468  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.397   4.589   1.256  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.940   2.292   1.431  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.893  -1.276   2.128  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.385   0.731   0.346  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.379  -2.165  -0.050  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.995  -1.014  -3.139  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.145  -2.786  -1.875  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.582  -5.281   1.127  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.258  -4.025   2.193  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.140   0.919  -3.660  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.892   2.671  -4.761  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.204   3.894  -5.179  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.626   0.834  -2.083  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.039  -2.336  -1.654  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.053  -1.317  -3.088  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.735  -2.479  -2.849  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.846   3.784  -4.907  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.447   4.856  -3.541  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.027  -0.604   4.479  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.112   1.172   6.201  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.801   4.511   5.282  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3   35    4    2                                                  
CONECT    4    3    5   40                                                  
CONECT    5    6   33    4                                                  
CONECT    6    7    5   41                                                  
CONECT    7    8    6   42                                                  
CONECT    8    9   28    7   43                                             
CONECT    9    8   10   14                                                  
CONECT   10   18    9   11                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   45                                                  
CONECT   13   14   17   12                                                  
CONECT   14   13   15    9                                                  
CONECT   15   16   14                                                       
CONECT   16   17   15   46   47                                             
CONECT   17   13   16                                                       
CONECT   18   27   19   10                                                  
CONECT   19   20   18   48                                                  
CONECT   20   19   21   49                                                  
CONECT   21   22   26   20                                                  
CONECT   22   21   23   50                                                  
CONECT   23   32   24   22                                                  
CONECT   24   30   25   23                                                  
CONECT   25   26   24   51                                                  
CONECT   26   27   21   25                                                  
CONECT   27   18   26   28                                                  
CONECT   28   29   27    8                                                  
CONECT   29   28   52   53   54                                             
CONECT   30   24   31                                                       
CONECT   31   30   32   55   56                                             
CONECT   32   31   23                                                       
CONECT   33    5   34   57                                                  
CONECT   34   33   35   58                                                  
CONECT   35   34    3   36                                                  
CONECT   36   35   59                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   25                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   29                                                            
CONECT   55   31                                                            
CONECT   56   31                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   36                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

RDKit          3D

59 65  0  0  0  0  0  0  0  0999 V2000
    2.2782    4.7852    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    4.3974    3.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    3.0687    3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    2.0674    2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    0.7386    2.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.3372    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -0.2034    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -1.2792   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0703    0.9631   -3.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    1.9835   -4.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    2.1427   -3.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    3.2006   -4.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    3.3572   -4.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    2.5161   -3.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    1.4664   -2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.2393   -3.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.1722   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7768   -1.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -1.7703   -2.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220    2.8490   -3.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    3.9932   -4.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    4.3279   -4.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.4195    4.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    1.4143    5.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    2.7228    4.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    3.6816    5.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    5.8644    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    4.2949    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    4.5890    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.2915    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -1.2758    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    0.7306    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -2.1648   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -1.0139   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -2.7859   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -5.2812    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -4.0248    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.9186   -3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    2.6708   -4.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    3.8935   -5.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.8344   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.3360   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -1.3175   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -2.4794   -2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    3.7841   -4.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    4.8561   -3.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.6043    4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.1723    6.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    4.5108    5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 27 18  2  0
 20 19  2  0
 19 18  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 23  1  0
 27 26  1  0
 28 29  1  0
 14 13  1  0
 21 26  2  0
 27 28  1  0
 18 10  1  0
  9  8  1  0
  8 28  1  0
 13 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
  9 10  1  0
  8  7  1  0
  7  6  2  0
 26 25  1  0
  6  5  1  0
 25 24  2  0
  5 33  1  0
 21 20  1  0
 33 34  2  0
  9 14  2  0
 34 35  1  0
 10 11  2  0
 35  3  2  0
 11 12  1  0
  3  4  1  0
  4  5  2  0
 12 13  2  0
 35 36  1  0
 23 24  1  0
  3  2  1  0
 23 22  2  0
  2  1  1  0
 19 48  1  0
 20 49  1  0
 25 51  1  0
 22 50  1  0
  8 43  1  0
 11 44  1  0
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 31 55  1  0
 31 56  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 16 46  1  0
 16 47  1  0
  7 42  1  0
  6 41  1  0
 33 57  1  0
 34 58  1  0
  4 40  1  0
 36 59  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₃NO₆

Average Mass

481.5040 Da

Monoisotopic Mass

481.15254 Da

IUPAC Name

2-methoxy-4-[(E)-2-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2(10),3,8,11,14,16,21-octaen-23-yl]ethenyl]phenol

Traditional Name

2-methoxy-4-[(E)-2-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2(10),3,8,11,14,16,21-octaen-23-yl]ethenyl]phenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])[C@]2([H])N(C3=C(C([H])=C([H])C4=C3C([H])=C3OC([H])([H])OC3=C4[H])C3=C([H])C([H])=C4OC([H])([H])OC4=C23)C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C29H23NO6/c1-30-21(8-3-16-4-9-22(31)24(11-16)32-2)27-18(7-10-23-29(27)36-15-33-23)19-6-5-17-12-25-26(35-14-34-25)13-20(17)28(19)30/h3-13,21,31H,14-15H2,1-2H3/b8-3+/t21-/m0/s1

InChI Key

UPUBAPAANAAZBG-OYCQWZNWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Macleaya microcarpa	JEOL database	Deng, A.-j.,et al, Phytochemistry 71, 816 (2010)

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	5.34	ALOGPS
logP	5.65	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	0.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.21 m³·mol⁻¹	ChemAxon
Polarizability	51.58 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Deng, A.-j.,et al. (2010). Deng, A.-j.,et al, Phytochemistry 71, 816 (2010). Phytochem..

Showing NP-Card for maclekarpine E (NP0039305)

MOL for NP0039305 (maclekarpine E)

3D MOL for NP0039305 (maclekarpine E)

3D SDF for NP0039305 (maclekarpine E)

3D-SDF for NP0039305 (maclekarpine E)

PDB for NP0039305 (maclekarpine E)

3D PDB for NP0039305 (maclekarpine E)

SMILES for NP0039305 (maclekarpine E)

INCHI for NP0039305 (maclekarpine E)

Structure for NP0039305 (maclekarpine E)

3D Structure for NP0039305 (maclekarpine E)