NP-MRD: Showing NP-Card for Naucleamide E (NP0026144)

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Record Information

Version

2.0

Created at

2021-06-19 18:04:50 UTC

Updated at

2021-06-29 23:51:30 UTC

NP-MRD ID

NP0026144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Naucleamide E

Provided By

JEOL Database JEOL Logo

Description

Naucleamide E is found in Nauclea latifolia. Naucleamide E was first documented in 2003 (Shigemori, H., et al.). Based on a literature review very few articles have been published on (1R,15R,16R,17E)-17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.0¹,¹³.0²,¹⁰.0⁴,⁹]Icosa-2(10),4,6,8-tetraen-14-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120043D          

 47 51  0  0  0  0            999 V2000
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   -0.2462    1.2206    2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192120043D          

 47 51  0  0  0  0            999 V2000
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  8 34  1  1  0  0  0
 19 43  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 24 47  1  0  0  0  0
 23 46  1  0  0  0  0
 22 45  1  0  0  0  0
 21 44  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 35  1  1  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  2 29  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])C(=O)N2C([H])([H])C([H])([H])C3=C(N([H])C4=C3C([H])=C([H])C([H])=C4[H])[C@@]22OC([H])([H])\C(=C(/[H])C([H])([H])[H])[C@]1([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3/c1-2-12-11-25-20-9-15(12)16(10-23)19(24)22(20)8-7-14-13-5-3-4-6-17(13)21-18(14)20/h2-6,15-16,21,23H,7-11H2,1H3/b12-2-/t15-,16-,20+/m0/s1

> <INCHI_KEY>
KXRVCBUVJNQYRH-ZRTYVFEJSA-N

> <FORMULA>
C20H22N2O3

> <MOLECULAR_WEIGHT>
338.407

> <EXACT_MASS>
338.163042576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.308046251533554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,15R,16R,17E)-17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.0^{1,13}.0^{2,10}.0^{4,9}]icosa-2(10),4(9),5,7-tetraen-14-one

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.713885313666665

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.32857639990964

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.471566168044124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1094620772285584

> <JCHEM_POLAR_SURFACE_AREA>
65.56

> <JCHEM_REFRACTIVITY>
95.65270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,15R,16R,17E)-17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.0^{1,13}.0^{2,10}.0^{4,9}]icosa-2(10),4(9),5,7-tetraen-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    1.1058    1.7501    2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.2206    2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    0.4805    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.0125    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.2584   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -0.1957   -1.0824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2755    0.4973   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.0681    0.3270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6125   -1.4458    0.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9000   -1.7885   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -3.0735   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -2.2894   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -3.5187   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.6602   -1.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.4770   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -2.1608   -3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.6880   -3.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    0.1712   -2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    1.4476   -2.7435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    1.4302   -3.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    2.4889   -4.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    2.1711   -5.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909    0.8471   -6.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179   -0.2011   -5.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    0.0934   -4.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    2.8403    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    1.3442    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    1.4951    3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    1.4730    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -1.0531    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.5401    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.2301   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    1.5900   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.5985    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -1.7966    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -1.0731   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -1.7908   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -3.7064   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -2.2632   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -3.5461   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -2.5194   -3.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -2.6707   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    2.2818   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    3.5211   -4.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    2.9710   -6.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726    0.6231   -7.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -1.2298   -5.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  6  1  0
 19 18  1  0
 15 16  1  0
 16 17  1  0
 17 25  1  0
 20 25  2  0
 14 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 17 18  2  0
 12 13  2  0
 25 24  1  0
  9 10  1  0
 18  6  1  0
 10 11  1  0
 24 23  2  0
  6  5  1  1
 20 19  1  0
  5  4  1  0
 23 22  1  0
  8  3  1  0
  4  3  1  0
 14 15  1  0
  3  2  2  0
 22 21  2  0
  2  1  1  0
 21 20  1  0
  8 34  1  1
 19 43  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 24 47  1  0
 23 46  1  0
 22 45  1  0
 21 44  1  0
  7 32  1  0
  7 33  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 11 38  1  0
  4 30  1  0
  4 31  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.106   1.750   2.882  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.246   1.221   2.522  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.597   0.481   1.450  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.024   0.013   1.275  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.492   0.258  -0.046  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.629  -0.196  -1.082  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.276   0.497  -0.993  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.345   0.068   0.327  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.613  -1.446   0.325  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.900  -1.789  -0.442  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.390  -3.074  -0.063  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.498  -2.289  -0.304  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.433  -3.519  -0.202  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.493  -1.660  -1.026  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.549  -2.477  -1.658  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.710  -2.161  -3.156  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.820  -0.688  -3.324  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.329   0.171  -2.359  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.647   1.448  -2.744  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.269   1.430  -3.973  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.741   2.489  -4.758  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.353   2.171  -5.975  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.491   0.847  -6.385  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.018  -0.201  -5.587  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.393   0.093  -4.360  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.114   2.840   2.791  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.915   1.344   2.272  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.329   1.495   3.924  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.017   1.473   3.251  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.118  -1.053   1.511  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.703   0.540   1.955  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.372   0.230  -1.838  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.388   1.590  -1.005  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.297   0.599   0.428  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.721  -1.797   1.361  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.696  -1.073  -0.213  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.748  -1.791  -1.527  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.646  -3.706  -0.150  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.481  -2.263  -1.118  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.348  -3.546  -1.537  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.833  -2.519  -3.708  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.594  -2.671  -3.552  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.470   2.282  -2.201  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.641   3.521  -4.440  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.730   2.971  -6.608  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.973   0.623  -7.334  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.133  -1.230  -5.915  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   29                                                  
CONECT    3    8    4    2                                                  
CONECT    4    5    3   30   31                                             
CONECT    5    6    4                                                       
CONECT    6   14    7   18    5                                             
CONECT    7    6    8   32   33                                             
CONECT    8    7    9    3   34                                             
CONECT    9    8   12   10   35                                             
CONECT   10    9   11   36   37                                             
CONECT   11   10   38                                                       
CONECT   12   14    9   13                                                  
CONECT   13   12                                                            
CONECT   14    6   12   15                                                  
CONECT   15   16   14   39   40                                             
CONECT   16   15   17   41   42                                             
CONECT   17   16   25   18                                                  
CONECT   18   19   17    6                                                  
CONECT   19   18   20   43                                                  
CONECT   20   25   19   21                                                  
CONECT   21   22   20   44                                                  
CONECT   22   23   21   45                                                  
CONECT   23   24   22   46                                                  
CONECT   24   25   23   47                                                  
CONECT   25   17   20   24                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

RDKit          3D

47 51  0  0  0  0  0  0  0  0999 V2000
    1.1058    1.7501    2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.2206    2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    0.4805    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.0125    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.2584   -0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -0.1957   -1.0824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2755    0.4973   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.0681    0.3270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6125   -1.4458    0.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9000   -1.7885   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -3.0735   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -2.2894   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -3.5187   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.6602   -1.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.4770   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -2.1608   -3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.6880   -3.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    0.1712   -2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    1.4476   -2.7435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    1.4302   -3.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    2.4889   -4.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    2.1711   -5.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909    0.8471   -6.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179   -0.2011   -5.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    0.0934   -4.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    2.8403    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    1.3442    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    1.4951    3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    1.4730    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -1.0531    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.5401    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.2301   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    1.5900   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.5985    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -1.7966    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -1.0731   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -1.7908   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -3.7064   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -2.2632   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -3.5461   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -2.5194   -3.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -2.6707   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    2.2818   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    3.5211   -4.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    2.9710   -6.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726    0.6231   -7.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -1.2298   -5.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  6  1  0
 19 18  1  0
 15 16  1  0
 16 17  1  0
 17 25  1  0
 20 25  2  0
 14 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 17 18  2  0
 12 13  2  0
 25 24  1  0
  9 10  1  0
 18  6  1  0
 10 11  1  0
 24 23  2  0
  6  5  1  1
 20 19  1  0
  5  4  1  0
 23 22  1  0
  8  3  1  0
  4  3  1  0
 14 15  1  0
  3  2  2  0
 22 21  2  0
  2  1  1  0
 21 20  1  0
  8 34  1  1
 19 43  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 24 47  1  0
 23 46  1  0
 22 45  1  0
 21 44  1  0
  7 32  1  0
  7 33  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 11 38  1  0
  4 30  1  0
  4 31  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂N₂O₃

Average Mass

338.4070 Da

Monoisotopic Mass

338.16304 Da

IUPAC Name

(1R,15R,16R,17E)-17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.0^{1,13}.0^{2,10}.0^{4,9}]icosa-2(10),4(9),5,7-tetraen-14-one

Traditional Name

(1R,15R,16R,17E)-17-ethylidene-15-(hydroxymethyl)-19-oxa-3,13-diazapentacyclo[14.3.1.0^{1,13}.0^{2,10}.0^{4,9}]icosa-2(10),4(9),5,7-tetraen-14-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])C(=O)N2C([H])([H])C([H])([H])C3=C(N([H])C4=C3C([H])=C([H])C([H])=C4[H])[C@@]22OC([H])([H])\C(=C(/[H])C([H])([H])[H])[C@]1([H])C2([H])[H]

InChI Identifier

InChI=1S/C20H22N2O3/c1-2-12-11-25-20-9-15(12)16(10-23)19(24)22(20)8-7-14-13-5-3-4-6-17(13)21-18(14)20/h2-6,15-16,21,23H,7-11H2,1H3/b12-2-/t15-,16-,20+/m0/s1

InChI Key

KXRVCBUVJNQYRH-ZRTYVFEJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sarcocephalus latifolius	JEOL database	Shigemori, H., et al, Chem. Pharm. Bull. 51, 58 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
3-alkylindole
Indole
Delta-lactam
Piperidinone
Benzenoid
Oxane
Piperidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Carboxamide group
Lactam
Oxacycle
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Organic oxide
Organic oxygen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.21	ALOGPS
logP	1.71	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.47	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.56 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.65 m³·mol⁻¹	ChemAxon
Polarizability	37.31 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9984570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11809905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shigemori, H., et al. (2003). Shigemori, H., et al, Chem. Pharm. Bull. 51, 58 (2003). Chem. Pharm. Bull..

Showing NP-Card for Naucleamide E (NP0026144)

MOL for NP0026144 (Naucleamide E)

3D MOL for NP0026144 (Naucleamide E)

3D SDF for NP0026144 (Naucleamide E)

3D-SDF for NP0026144 (Naucleamide E)

PDB for NP0026144 (Naucleamide E)

3D PDB for NP0026144 (Naucleamide E)

SMILES for NP0026144 (Naucleamide E)

INCHI for NP0026144 (Naucleamide E)

Structure for NP0026144 (Naucleamide E)

3D Structure for NP0026144 (Naucleamide E)