NP-MRD: Showing NP-Card for melosuavine B (NP0043034)

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Record Information

Version

1.0

Created at

2021-06-21 00:32:55 UTC

Updated at

2021-06-30 00:18:29 UTC

NP-MRD ID

NP0043034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

melosuavine B

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3092728 belongs to the class of organic compounds known as melodinus alkaloids. These are alkaloids with a structure that is based on the melodinus skeleton. This backbone is a pentacyclic structure that contains a tetrahydroquinoline and an indolizine joined to each other through a cyclopentane. melosuavine B is found in Melodinus suaveolens. It was first documented in 2013 (Liu, Y. -P., et al.). Based on a literature review very few articles have been published on CHEMBL3092728.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102323D          

 96105  0  0  0  0            999 V2000
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   -1.8459   -2.1666    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4540   -0.7929    2.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5344   -0.5005    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102323D          

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 51 94  1  0  0  0  0
 51 95  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 52 96  1  6  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
 11 60  1  0  0  0  0
  8 59  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 32 81  1  1  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
  2 55  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 13 61  1  0  0  0  0
 50 91  1  0  0  0  0
 50 92  1  0  0  0  0
 50 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043034

> <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@]1([H])C([H])=C([H])[C@@]2(C([H])=C([H])[H])C([H])([H])[C@@]3(C(=O)OC([H])([H])[H])C(=O)N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@@]33C([H])([H])C([H])([H])N1[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H44N4O6/c1-5-38-13-9-17-45-18-15-40(34(38)45)27-20-24(31(47)21-29(27)43-32(40)25(22-38)33(48)51-3)30-12-14-39(6-2)23-42(37(50)52-4)36(49)44-28-11-8-7-10-26(28)41(42)16-19-46(30)35(39)41/h6-14,20-21,30,34-35,43,47H,2,5,15-19,22-23H2,1,3-4H3,(H,44,49)/t30-,34-,35-,38-,39-,40-,41+,42-/m0/s1

> <INCHI_KEY>
AXXGCYQJMBDANR-WWVBXWHSSA-N

> <FORMULA>
C42H44N4O6

> <MOLECULAR_WEIGHT>
700.836

> <EXACT_MASS>
700.326085153

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
76.25598972545349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,12R,19S)-4-[(1S,10S,12S,15S,19S)-12-ethenyl-10-(methoxycarbonyl)-9-oxo-8,16-diazapentacyclo[10.6.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-15-yl]-12-ethyl-5-hydroxy-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>
4.54

> <JCHEM_LOGP>
3.097633180453242

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.04122125384793

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.199004972175718

> <JCHEM_PKA_STRONGEST_BASIC>
9.795000089048742

> <JCHEM_POLAR_SURFACE_AREA>
120.44000000000001

> <JCHEM_REFRACTIVITY>
201.88119999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12R,19S)-4-[(1S,10S,12S,15S,19S)-12-ethenyl-10-(methoxycarbonyl)-9-oxo-8,16-diazapentacyclo[10.6.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-15-yl]-12-ethyl-5-hydroxy-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

 96105  0  0  0  0  0  0  0  0999 V2000
   -2.8139   -3.0320    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -2.1666    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -1.8583    2.8494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0426   -2.7255    3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -2.2368    2.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -0.7929    2.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5344   -0.5005    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.5394    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -1.2187   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1182   -1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.1562   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    0.8370    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.9028    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    0.1763   -3.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.0928   -3.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.4629   -4.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.5267   -5.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.8891   -6.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    0.7570   -5.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    1.6840   -6.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -2.8984   -4.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -3.4995   -3.5264 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9123   -2.7400   -2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -2.5536   -3.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -4.9739   -3.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -5.9896   -3.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -5.7897   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -4.4458   -2.9225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -4.0484   -2.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -2.5851   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -2.1096   -2.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5029   -3.4214   -2.5306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4840    0.1047    3.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.2630    4.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.0104    5.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    0.2022    4.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1788    1.6253    4.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    2.7077    3.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    3.9958    3.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    4.2122    4.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    3.1387    5.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.8507    5.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.7574    6.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -0.5603    5.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -1.4853    6.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -0.7487    4.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9799   -0.4961    3.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    0.2067    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -1.2029    3.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753   -1.0403    2.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -2.1204    4.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -0.2915    2.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1085   -3.1403    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -3.6589    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -1.6173    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -3.7807    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -2.8929    2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.5471    2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.5820    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    2.1895   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.5468    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    1.0024   -3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.7118   -6.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    2.6773   -6.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    1.4277   -7.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -3.4873   -5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -2.9812   -5.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -1.7468   -2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -3.2753   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379   -3.5068   -4.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9321   -2.0570   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -1.9231   -4.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307   -5.2006   -4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -7.0148   -3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -5.9872   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -6.5153   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -4.5979   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -4.1517   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -2.5161   -3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -2.0205   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -3.6219   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.3980    4.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    1.2919    4.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    0.6773    6.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.0070    5.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    2.5714    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    4.8363    3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    5.2209    5.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    3.3198    6.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    0.9162    6.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873    0.0077    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -1.4027    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0216   -1.6383    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -2.5249    4.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -2.8644    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.2302    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0
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 36 52  1  0
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 33 34  1  0
 22 23  1  1
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 31 30  1  6
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 46 47  1  6
  3  4  1  0
  4  5  2  0
  3  2  1  6
  5  6  1  0
  2  1  2  3
  6 33  1  0
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 36 35  1  1
 12 13  1  0
 39 40  2  0
 47 49  1  0
  6  7  1  0
 47 48  2  0
  9 10  1  0
 49 50  1  0
 14 62  1  0
 43 90  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 51 94  1  0
 51 95  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 52 96  1  6
  4 56  1  0
  5 57  1  0
 11 60  1  0
  8 59  1  0
 21 66  1  0
 21 67  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 20 63  1  0
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 32 81  1  1
 29 77  1  0
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 30 79  1  0
 30 80  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
  2 55  1  0
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  1 54  1  0
 13 61  1  0
 50 91  1  0
 50 92  1  0
 50 93  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      -2.814  -3.032   1.129  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.846  -2.167   1.464  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.274  -1.858   2.849  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.043  -2.725   3.016  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.192  -2.237   2.821  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.454  -0.793   2.466  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.534  -0.500   0.959  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.608  -1.539   0.010  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.718  -1.219  -1.336  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.793   0.118  -1.768  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.717   1.156  -0.871  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.588   0.837   0.482  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.493   1.903   1.341  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.908   0.176  -3.155  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.122  -1.093  -3.660  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.794  -1.463  -4.768  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.272  -0.527  -5.823  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.926  -0.889  -6.792  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.896   0.757  -5.582  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.323   1.684  -6.582  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.263  -2.898  -4.898  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.706  -3.499  -3.526  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.912  -2.740  -2.887  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.138  -2.554  -3.776  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.098  -4.974  -3.721  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.328  -5.990  -3.284  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.979  -5.790  -2.642  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.510  -4.446  -2.922  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.242  -4.048  -2.353  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.222  -2.585  -2.776  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.688  -2.110  -2.572  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.503  -3.421  -2.531  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.484   0.105   3.135  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.746   0.263   4.570  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.567   0.010   5.291  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.667   0.202   4.211  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.179   1.625   4.354  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.711   2.708   3.606  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.174   3.996   3.884  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.094   4.212   4.911  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.576   3.139   5.660  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.139   1.851   5.365  0.00  0.00           C+0
HETATM   43  N   UNK     0      -3.639   0.757   6.097  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.449  -0.560   5.728  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.777  -1.485   6.464  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.873  -0.749   4.336  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.980  -0.496   3.301  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.869   0.207   2.304  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.105  -1.203   3.610  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.175  -1.040   2.678  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.264  -2.120   4.030  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.936  -0.292   2.943  0.00  0.00           C+0
HETATM   53  H   UNK     0      -3.108  -3.140   0.089  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.330  -3.659   1.846  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.383  -1.617   0.641  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.180  -3.781   3.239  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.054  -2.893   2.903  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.457  -0.547   2.844  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.553  -2.582   0.305  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.749   2.189  -1.194  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.105   1.547   2.169  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.197   1.002  -3.663  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.415   1.712  -6.638  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.966   2.677  -6.295  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.889   1.428  -7.553  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.450  -3.487  -5.344  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.099  -2.981  -5.602  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.602  -1.747  -2.542  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.231  -3.275  -1.982  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.538  -3.507  -4.131  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.932  -2.057  -3.208  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.917  -1.923  -4.641  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.031  -5.201  -4.229  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.660  -7.015  -3.421  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.052  -5.987  -1.566  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.279  -6.515  -3.072  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.602  -4.598  -2.781  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.222  -4.152  -1.262  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.065  -2.516  -3.834  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.520  -2.021  -2.200  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.847  -3.622  -1.505  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.526  -0.398   4.964  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.079   1.292   4.746  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.665   0.677   6.155  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.550  -1.007   5.693  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.985   2.571   2.810  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.808   4.836   3.298  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.441   5.221   5.121  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.302   3.320   6.447  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.171   0.916   6.945  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.487   0.008   2.632  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.880  -1.403   1.689  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.022  -1.638   3.027  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.746  -2.525   4.908  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.033  -2.864   3.800  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.311   0.230   2.054  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    3    1   55                                                  
CONECT    3   51   52    4    2                                             
CONECT    4    3    5   56                                                  
CONECT    5    4    6   57                                                  
CONECT    6    5   33   58    7                                             
CONECT    7   12    8    6                                                  
CONECT    8    9    7   59                                                  
CONECT    9    8   31   10                                                  
CONECT   10   11   14    9                                                  
CONECT   11   12   10   60                                                  
CONECT   12    7   11   13                                                  
CONECT   13   12   61                                                       
CONECT   14   10   15   62                                                  
CONECT   15   31   16   14                                                  
CONECT   16   15   21   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   63   64   65                                             
CONECT   21   16   22   66   67                                             
CONECT   22   21   32   25   23                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   70   71   72                                             
CONECT   25   22   26   73                                                  
CONECT   26   25   27   74                                                  
CONECT   27   26   28   75   76                                             
CONECT   28   27   32   29                                                  
CONECT   29   28   30   77   78                                             
CONECT   30   29   31   79   80                                             
CONECT   31   15   32    9   30                                             
CONECT   32   22   31   28   81                                             
CONECT   33   52   34    6                                                  
CONECT   34   33   35   82   83                                             
CONECT   35   34   36   84   85                                             
CONECT   36   46   37   52   35                                             
CONECT   37   36   42   38                                                  
CONECT   38   37   39   86                                                  
CONECT   39   38   40   87                                                  
CONECT   40   41   39   88                                                  
CONECT   41   40   42   89                                                  
CONECT   42   41   43   37                                                  
CONECT   43   44   42   90                                                  
CONECT   44   43   46   45                                                  
CONECT   45   44                                                            
CONECT   46   36   51   44   47                                             
CONECT   47   46   49   48                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   91   92   93                                             
CONECT   51   46    3   94   95                                             
CONECT   52   36   33    3   96                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    8                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   43                                                            
CONECT   91   50                                                            
CONECT   92   50                                                            
CONECT   93   50                                                            
CONECT   94   51                                                            
CONECT   95   51                                                            
CONECT   96   52                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  210    0
END

RDKit          3D

96105  0  0  0  0  0  0  0  0999 V2000
   -2.8139   -3.0320    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -2.1666    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -1.8583    2.8494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0426   -2.7255    3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -2.2368    2.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -0.7929    2.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5344   -0.5005    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.5394    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -1.2187   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1182   -1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.1562   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    0.8370    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.9028    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    0.1763   -3.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.0928   -3.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.4629   -4.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.5267   -5.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.8891   -6.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    0.7570   -5.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    1.6840   -6.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -2.8984   -4.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -3.4995   -3.5264 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9123   -2.7400   -2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -2.5536   -3.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -4.9739   -3.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -5.9896   -3.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -5.7897   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -4.4458   -2.9225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -4.0484   -2.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -2.5851   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -2.1096   -2.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5029   -3.4214   -2.5306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4840    0.1047    3.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.2630    4.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.0104    5.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    0.2022    4.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1788    1.6253    4.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    2.7077    3.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    3.9958    3.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    4.2122    4.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    3.1387    5.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.8507    5.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.7574    6.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -0.5603    5.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -1.4853    6.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -0.7487    4.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9799   -0.4961    3.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    0.2067    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -1.2029    3.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753   -1.0403    2.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -2.1204    4.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -0.2915    2.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1085   -3.1403    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -3.6589    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -1.6173    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -3.7807    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -2.8929    2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.5471    2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.5820    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    2.1895   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.5468    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    1.0024   -3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.7118   -6.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    2.6773   -6.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    1.4277   -7.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -3.4873   -5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -2.9812   -5.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -1.7468   -2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -3.2753   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379   -3.5068   -4.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9321   -2.0570   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -1.9231   -4.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307   -5.2006   -4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -7.0148   -3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -5.9872   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -6.5153   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -4.5979   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -4.1517   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -2.5161   -3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -2.0205   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -3.6219   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.3980    4.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    1.2919    4.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    0.6773    6.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.0070    5.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    2.5714    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    4.8363    3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    5.2209    5.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    3.3198    6.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    0.9162    6.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873    0.0077    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -1.4027    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0216   -1.6383    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -2.5249    4.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -2.8644    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.2302    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0
 40 41  1  0
 12 11  1  0
 11 10  2  0
 41 42  2  0
  9  8  2  0
  8  7  1  0
 31 15  1  0
 36 46  1  0
 44 43  1  0
 36 37  1  0
 15 16  2  0
 16 21  1  0
 21 22  1  0
 32 22  1  0
 46 51  1  0
 51  3  1  0
 36 52  1  0
 42 43  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 10 14  1  0
 16 17  1  0
 14 15  1  0
 17 18  2  0
 42 37  1  0
 17 19  1  0
 52 33  1  0
 19 20  1  0
 33 34  1  0
 22 23  1  1
 31 32  1  0
 34 35  1  0
 52  3  1  0
 31  9  1  0
 37 38  2  0
 44 46  1  0
 32 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  6
 38 39  1  0
 23 24  1  0
 44 45  2  0
 46 47  1  6
  3  4  1  0
  4  5  2  0
  3  2  1  6
  5  6  1  0
  2  1  2  3
  6 33  1  0
  6 58  1  1
 36 35  1  1
 12 13  1  0
 39 40  2  0
 47 49  1  0
  6  7  1  0
 47 48  2  0
  9 10  1  0
 49 50  1  0
 14 62  1  0
 43 90  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 51 94  1  0
 51 95  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 52 96  1  6
  4 56  1  0
  5 57  1  0
 11 60  1  0
  8 59  1  0
 21 66  1  0
 21 67  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 23 68  1  0
 23 69  1  0
 32 81  1  1
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
  2 55  1  0
  1 53  1  0
  1 54  1  0
 13 61  1  0
 50 91  1  0
 50 92  1  0
 50 93  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₄N₄O₆

Average Mass

700.8360 Da

Monoisotopic Mass

700.32609 Da

IUPAC Name

methyl (1R,12R,19S)-4-[(1S,10S,12S,15S,19S)-12-ethenyl-10-(methoxycarbonyl)-9-oxo-8,16-diazapentacyclo[10.6.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-15-yl]-12-ethyl-5-hydroxy-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

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@]1([H])C([H])=C([H])[C@@]2(C([H])=C([H])[H])C([H])([H])[C@@]3(C(=O)OC([H])([H])[H])C(=O)N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@@]33C([H])([H])C([H])([H])N1[C@@]23[H]

InChI Identifier

InChI=1S/C42H44N4O6/c1-5-38-13-9-17-45-18-15-40(34(38)45)27-20-24(31(47)21-29(27)43-32(40)25(22-38)33(48)51-3)30-12-14-39(6-2)23-42(37(50)52-4)36(49)44-28-11-8-7-10-26(28)41(42)16-19-46(30)35(39)41/h6-14,20-21,30,34-35,43,47H,2,5,15-19,22-23H2,1,3-4H3,(H,44,49)/t30-,34-,35-,38-,39-,40-,41+,42-/m0/s1

InChI Key

AXXGCYQJMBDANR-WWVBXWHSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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. 76, 2322 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melodinus alkaloids. These are alkaloids with a structure that is based on the melodinus skeleton. This backbone is a pentacyclic structure that contains a tetrahydroquinoline and an indolizine joined to each other through a cyclopentane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Melodinus alkaloids

Sub Class

Not Available

Direct Parent

Melodinus alkaloids

Alternative Parents

Substituents

Melodinus skeleton
Plumeran-type alkaloid
Carbazole
Tetrahydroquinolone
Quinolone
Tetrahydroquinoline
Indole or derivatives
Dihydroindole
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Secondary aliphatic/aromatic amine
Dicarboxylic acid or derivatives
Benzenoid
N-alkylpyrrolidine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Pyrrolidine
Vinylogous amide
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Carboxylic acid ester
Lactam
Secondary amine
Carboxylic acid derivative
Azacycle
Enamine
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
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	4.54	ALOGPS
logP	3.1	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.2	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	201.88 m³·mol⁻¹	ChemAxon
Polarizability	76.26 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

31130294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76320899

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, Y. -P., et al. (2013). Liu, Y. -P., et al, J. Nat. Prod. 76, 2322 (2013). J. Nat. Prod..

Showing NP-Card for melosuavine B (NP0043034)

MOL for NP0043034 (melosuavine B)

3D MOL for NP0043034 (melosuavine B)

3D SDF for NP0043034 (melosuavine B)

3D-SDF for NP0043034 (melosuavine B)

PDB for NP0043034 (melosuavine B)

3D PDB for NP0043034 (melosuavine B)

SMILES for NP0043034 (melosuavine B)

INCHI for NP0043034 (melosuavine B)

Structure for NP0043034 (melosuavine B)

3D Structure for NP0043034 (melosuavine B)