NP-MRD: Showing NP-Card for melodinine O (NP0036502)

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Record Information

Version

2.0

Created at

2021-06-20 19:39:33 UTC

Updated at

2021-06-30 00:08:11 UTC

NP-MRD ID

NP0036502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

melodinine O

Provided By

JEOL Database JEOL Logo

Description

Melodinine O belongs to the class of organic compounds known as plumeran-type alkaloids. These are alkaloids with a structure based on the plumeran skeleton. Plumeran is a pentacyclic compound that consists of a pyrrolidine ring shed to the quinoline moiety of pyrido[3,2-c]carbazole ring system. melodinine O is found in Melodinus suaveolens. melodinine O was first documented in 2012 (Liu, Y. -P., et al.). Based on a literature review very few articles have been published on Melodinine O.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121393D          

 57 61  0  0  0  0            999 V2000
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   -0.3285   -0.7068    1.9726 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7737   -1.1732    1.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1025    0.0037    0.4823 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.4880    0.4623   -0.8337 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4695    1.5783   -1.0277 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121393D          

 57 61  0  0  0  0            999 V2000
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   -0.9470   -0.2197    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.7674    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -1.2903    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -2.1826    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -0.9568    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -2.0339    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    0.8475   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -0.3172   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    2.4688   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.8615   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    4.2805    4.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    5.5662    3.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    4.8017    5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    1.6812    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    1.3438    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    3.2198   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    2.5002   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.0972   -5.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -2.4075   -4.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.2297   -5.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -2.4142   -7.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.6299   -6.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -3.5638   -5.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -1.0953   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -1.1220    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 29 10  1  0  0  0  0
 29  7  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  2  0  0  0  0
 28 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 23 21  2  0  0  0  0
 21 22  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 17  3  1  0  0  0  0
 15 16  1  0  0  0  0
 29  3  1  0  0  0  0
  3  2  1  6  0  0  0
 28 19  1  0  0  0  0
  2  1  1  0  0  0  0
 19 18  1  0  0  0  0
 23 24  1  0  0  0  0
 18 11  1  0  0  0  0
 24 25  1  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 27 56  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
 29 57  1  6  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 22 50  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2C(N([H])C3=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]4(C([H])=C([H])C([H])([H])N5C([H])([H])C([H])([H])[C@]23[C@]45[H])C([H])([H])C([H])([H])[H])=C1[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O4/c1-4-22-6-5-8-25-9-7-23(21(22)25)16-10-14(13-28-2)18(26)11-17(16)24-19(23)15(12-22)20(27)29-3/h5-6,10-11,21,24,26H,4,7-9,12-13H2,1-3H3/t21-,22-,23-/m0/s1

> <INCHI_KEY>
IXPLJNPLQLSBQR-VABKMULXSA-N

> <FORMULA>
C23H28N2O4

> <MOLECULAR_WEIGHT>
396.487

> <EXACT_MASS>
396.20490739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41785464101416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
1.7527766459114011

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.491669060971628

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39159970508278

> <JCHEM_PKA_STRONGEST_BASIC>
8.683718033336318

> <JCHEM_POLAR_SURFACE_AREA>
71.03

> <JCHEM_REFRACTIVITY>
114.79579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
   -1.0745   -0.6029    3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -0.7068    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -0.1314    1.9502 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0270   -1.0363    2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -1.5248    2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -1.1732    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    0.0037    0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    0.4623   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    1.5783   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.0079   -0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3383    2.0980    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    2.2927    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    3.3192    2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    3.8163    1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    3.6297    3.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    4.6266    4.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    1.3333    2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    2.5935   -0.5778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    1.6892   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.7166   -2.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.6881   -3.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    0.7458   -4.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.3515   -3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.4494   -4.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -1.5505   -5.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -2.6003   -6.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -0.3359   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.6814   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -0.1600    0.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5372   -1.0958    4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    0.4385    3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -1.0883    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -0.2197    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.7674    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -1.2903    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -2.1826    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -0.9568    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -2.0339    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    0.8475   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -0.3172   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    2.4688   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.8615   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    4.2805    4.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    5.5662    3.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    4.8017    5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    1.6812    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    1.3438    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    3.2198   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    2.5002   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.0972   -5.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -2.4075   -4.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.2297   -5.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -2.4142   -7.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.6299   -6.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -3.5638   -5.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -1.0953   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -1.1220    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
 29 10  1  0
 29  7  1  0
 21 20  1  0
 20 19  2  0
 28 27  2  0
 10 11  1  0
 10 28  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 23 21  2  0
 21 22  1  0
 12 13  1  0
 11 12  2  0
 13 14  2  0
 12 17  1  0
 13 15  1  0
 17  3  1  0
 15 16  1  0
 29  3  1  0
  3  2  1  6
 28 19  1  0
  2  1  1  0
 19 18  1  0
 23 24  1  0
 18 11  1  0
 24 25  1  0
 23 27  1  0
 25 26  1  0
 18 48  1  0
 20 49  1  0
 27 56  1  0
 17 46  1  0
 17 47  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
 29 57  1  6
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 22 50  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  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      -1.075  -0.603   3.300  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.329  -0.707   1.973  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.124  -0.131   1.950  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.027  -1.036   2.805  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.197  -1.525   2.350  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.774  -1.173   1.002  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.103   0.004   0.482  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.488   0.462  -0.834  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.470   1.578  -1.028  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.157   1.008  -0.425  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.338   2.098   0.306  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.416   2.293   1.636  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.439   3.319   2.281  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.435   3.816   1.774  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.060   3.630   3.505  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.689   4.627   4.200  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.210   1.333   2.490  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.603   2.594  -0.578  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.773   1.689  -1.626  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.709   1.717  -2.633  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.684   0.688  -3.578  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.649   0.746  -4.548  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.726  -0.352  -3.538  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.633  -1.449  -4.575  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.834  -1.551  -5.349  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.746  -2.600  -6.306  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.245  -0.336  -2.517  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.211   0.681  -1.575  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.632  -0.160   0.470  0.00  0.00           C+0
HETATM   30  H   UNK     0      -0.537  -1.096   4.114  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.255   0.439   3.580  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.052  -1.088   3.210  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.947  -0.220   1.210  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.296  -1.767   1.687  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.706  -1.290   3.811  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.788  -2.183   2.980  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.841  -0.957   1.126  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.680  -2.034   0.329  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.512   0.848  -0.861  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.377  -0.317  -1.596  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.797   2.469  -0.473  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.395   1.861  -2.084  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.711   4.281   4.383  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.691   5.566   3.639  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.205   4.802   5.165  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.251   1.681   2.529  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.856   1.344   3.527  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.337   3.220  -0.260  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.455   2.500  -2.690  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.598  -0.097  -5.047  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.460  -2.408  -4.071  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.207  -1.230  -5.244  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.923  -2.414  -7.003  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.682  -2.630  -6.870  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.608  -3.564  -5.806  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.020  -1.095  -2.477  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.377  -1.122   0.001  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1   33   34                                             
CONECT    3    4   17   29    2                                             
CONECT    4    3    5   35                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    7   37   38                                             
CONECT    7    6   29    8                                                  
CONECT    8    7    9   39   40                                             
CONECT    9    8   10   41   42                                             
CONECT   10   29   11   28    9                                             
CONECT   11   10   12   18                                                  
CONECT   12   13   11   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   43   44   45                                             
CONECT   17   12    3   46   47                                             
CONECT   18   19   11   48                                                  
CONECT   19   20   28   18                                                  
CONECT   20   21   19   49                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   50                                                       
CONECT   23   21   24   27                                                  
CONECT   24   23   25   51   52                                             
CONECT   25   24   26                                                       
CONECT   26   25   53   54   55                                             
CONECT   27   28   23   56                                                  
CONECT   28   27   10   19                                                  
CONECT   29   10    7    3   57                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   29                                                            
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
   -1.0745   -0.6029    3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -0.7068    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -0.1314    1.9502 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0270   -1.0363    2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -1.5248    2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -1.1732    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    0.0037    0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    0.4623   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    1.5783   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.0079   -0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3383    2.0980    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    2.2927    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    3.3192    2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    3.8163    1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    3.6297    3.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    4.6266    4.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    1.3333    2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    2.5935   -0.5778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    1.6892   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.7166   -2.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.6881   -3.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    0.7458   -4.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.3515   -3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.4494   -4.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -1.5505   -5.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -2.6003   -6.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -0.3359   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.6814   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -0.1600    0.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5372   -1.0958    4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    0.4385    3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -1.0883    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -0.2197    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.7674    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -1.2903    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -2.1826    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -0.9568    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -2.0339    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    0.8475   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -0.3172   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    2.4688   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.8615   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    4.2805    4.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    5.5662    3.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    4.8017    5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    1.6812    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    1.3438    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    3.2198   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    2.5002   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.0972   -5.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -2.4075   -4.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.2297   -5.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -2.4142   -7.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.6299   -6.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -3.5638   -5.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -1.0953   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -1.1220    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
 29 10  1  0
 29  7  1  0
 21 20  1  0
 20 19  2  0
 28 27  2  0
 10 11  1  0
 10 28  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 23 21  2  0
 21 22  1  0
 12 13  1  0
 11 12  2  0
 13 14  2  0
 12 17  1  0
 13 15  1  0
 17  3  1  0
 15 16  1  0
 29  3  1  0
  3  2  1  6
 28 19  1  0
  2  1  1  0
 19 18  1  0
 23 24  1  0
 18 11  1  0
 24 25  1  0
 23 27  1  0
 25 26  1  0
 18 48  1  0
 20 49  1  0
 27 56  1  0
 17 46  1  0
 17 47  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
 29 57  1  6
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 22 50  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈N₂O₄

Average Mass

396.4870 Da

Monoisotopic Mass

396.20491 Da

IUPAC Name

methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

Traditional Name

methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C2C(N([H])C3=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]4(C([H])=C([H])C([H])([H])N5C([H])([H])C([H])([H])[C@]23[C@]45[H])C([H])([H])C([H])([H])[H])=C1[H])C([H])([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C23H28N2O4/c1-4-22-6-5-8-25-9-7-23(21(22)25)16-10-14(13-28-2)18(26)11-17(16)24-19(23)15(12-22)20(27)29-3/h5-6,10-11,21,24,26H,4,7-9,12-13H2,1-3H3/t21-,22-,23-/m0/s1

InChI Key

IXPLJNPLQLSBQR-VABKMULXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Melodinus suaveolens	JEOL database	Liu, Y. -P., et al, J. Nat. Prod. 75, 220 (2012)

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	3.2	ALOGPS
logP	1.75	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.8 m³·mol⁻¹	ChemAxon
Polarizability	44.42 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

28504425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57333045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, Y. -P., et al. (2012). Liu, Y. -P., et al, J. Nat. Prod. 75, 220 (2012). J. Nat. Prod..

Showing NP-Card for melodinine O (NP0036502)

MOL for NP0036502 (melodinine O)

3D MOL for NP0036502 (melodinine O)

3D SDF for NP0036502 (melodinine O)

3D-SDF for NP0036502 (melodinine O)

PDB for NP0036502 (melodinine O)

3D PDB for NP0036502 (melodinine O)

SMILES for NP0036502 (melodinine O)

INCHI for NP0036502 (melodinine O)

Structure for NP0036502 (melodinine O)

3D Structure for NP0036502 (melodinine O)