NP-MRD: Showing NP-Card for eleutherobin (NP0038937)

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Record Information

Version

2.0

Created at

2021-06-20 21:29:50 UTC

Updated at

2021-06-30 00:11:59 UTC

NP-MRD ID

NP0038937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eleutherobin

Provided By

JEOL Database JEOL Logo

Description

Eleutherobin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. eleutherobin is found in Eleutherobia sp. and Erythropodium caribaeorum. eleutherobin was first documented in 2010 (PMID: 20420415). Based on a literature review a small amount of articles have been published on Eleutherobin (PMID: 30793716) (PMID: 30646584) (PMID: 29223097) (PMID: 23871820).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123293D          

 95 99  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123293D          

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 30 80  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 16 59  1  0  0  0  0
 19 63  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
 46 95  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])C2=C([H])/[C@@]3([H])[C@]([H])(C(=C([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])N(C([H])=N3)C([H])([H])[H])[C@]3(O[C@]\2(OC([H])([H])[H])C([H])=C3[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N2O10/c1-20(2)25-10-8-21(3)26-15-29(46-30(40)11-9-24-16-37(6)19-36-24)34(5)12-13-35(42-7,47-34)23(14-27(25)26)17-43-33-32(45-22(4)38)31(41)28(39)18-44-33/h8-9,11-14,16,19-20,25-29,31-33,39,41H,10,15,17-18H2,1-7H3/b11-9+,23-14-/t25-,26+,27-,28-,29+,31-,32+,33-,34+,35-/m1/s1

> <INCHI_KEY>
XOPYFXBZMVTEJF-PDACKIITSA-N

> <FORMULA>
C35H48N2O10

> <MOLECULAR_WEIGHT>
656.773

> <EXACT_MASS>
656.330895754

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.02443572433918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,8R,9S,10Z,12R)-11-({[(2R,3S,4R,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-12-methoxy-1,5-dimethyl-8-(propan-2-yl)-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.7724165413333286

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.3259046011006

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.812765876482889

> <JCHEM_PKA_STRONGEST_BASIC>
5.946668449685485

> <JCHEM_POLAR_SURFACE_AREA>
147.8

> <JCHEM_REFRACTIVITY>
174.0532

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8R,9S,10Z,12R)-11-({[(2R,3S,4R,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-1,5-dimethyl-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methylimidazol-4-yl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
    1.0185   -0.0481    4.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -0.8885    3.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.2422    2.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7885    0.5499    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    1.8016    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.9857    1.8593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1274    3.0467    2.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.7275    2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    2.3627    0.6745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5157    3.6540    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    4.4594   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    4.1923   -0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    5.7409   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    6.0710   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    7.3107   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    7.7043   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    8.9611   -1.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    9.8199   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    9.2714   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    8.2864   -1.7530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    1.3733   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    0.4463   -0.4923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6158   -0.2047   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    0.5731   -3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -1.4055   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -2.2444   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -1.5483    0.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7863   -0.8681    1.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6686   -1.9140    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -0.1450    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.5990    0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2147   -1.3416    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7425   -5.4254   -3.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8767   -6.8921    1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1782   10.7382   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   10.2158   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5647   -1.4468    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914   -2.6983    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283   -2.3894    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2914   -6.8884   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  1
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 39 40  1  0
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 32 31  1  0
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 41 43  1  0
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 45 47  2  0
 25 26  1  0
  2  1  1  0
 41 42  1  0
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 39 88  1  6
 36 85  1  1
 43 92  1  6
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  5 52  1  0
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 32 82  1  0
 25 70  1  0
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 26 72  1  0
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 21 64  1  0
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 28 74  1  1
  7 53  1  0
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 24 67  1  0
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 24 69  1  0
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 29 75  1  0
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 13 57  1  0
 14 58  1  0
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  1 49  1  0
  1 50  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       1.018  -0.048   4.639  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.985  -0.889   3.498  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.632  -0.242   2.276  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.789   0.550   1.751  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.417   1.802   1.488  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.019   1.986   1.859  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.127   3.047   2.966  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.415   0.728   2.447  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.957   2.363   0.675  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.516   3.654   0.168  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.480   4.459  -0.341  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.669   4.192  -0.416  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.929   5.741  -0.813  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.372   6.071  -0.777  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.889   7.311  -1.237  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.206   7.704  -1.238  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.187   8.961  -1.775  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.321   9.820  -1.998  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.890   9.271  -2.069  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.078   8.286  -1.753  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.015   1.373  -0.519  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.266   0.446  -0.492  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.616  -0.205  -1.838  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.355   0.573  -3.100  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.223  -1.406  -1.910  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.626  -2.244  -0.733  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.474  -1.548   0.635  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.786  -0.868   1.157  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.669  -1.914   1.860  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.649  -0.145   0.117  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.228  -0.599   0.661  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.957  -1.446   0.621  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.215  -1.342   1.297  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.307  -2.396   1.109  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.894  -3.431   0.213  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.957  -4.340  -0.088  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.925  -3.732  -0.945  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.391  -3.337  -2.216  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.737  -4.496  -2.968  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.743  -5.425  -3.400  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.733  -5.232  -2.082  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.301  -6.421  -2.774  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.365  -5.609  -0.736  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.314  -6.211   0.063  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.719  -6.801   1.219  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.465  -7.330   1.968  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.877  -6.892   1.597  0.00  0.00           O+0
HETATM   48  H   UNK     0       1.340  -0.652   5.492  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.738   0.766   4.513  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.024   0.347   4.865  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.780   0.153   1.601  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.052   2.578   1.086  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.162   3.130   3.319  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.471   2.775   3.843  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.204   4.034   2.629  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.966   2.473   1.093  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.668   6.429  -1.210  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.096   5.365  -0.379  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.116   7.217  -0.918  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.382  10.043  -3.066  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.233   9.314  -1.671  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.178  10.738  -1.423  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.593  10.216  -2.508  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.047   1.978  -1.433  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.091   0.795  -0.615  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.104   1.124  -0.290  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.279   0.660  -3.284  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.797   0.093  -3.980  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.789   1.575  -3.027  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.471  -1.826  -2.883  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.005  -3.149  -0.749  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.652  -2.602  -0.875  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.255  -2.347   1.361  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.509  -0.133   1.924  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.565  -1.447   2.283  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.991  -2.698   1.168  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.128  -2.389   2.686  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.511   0.324   0.606  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.112   0.653  -0.395  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.046  -0.830  -0.639  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.286  -0.074   1.615  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.032  -2.276  -0.080  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.545  -2.861   2.072  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.208  -1.922   0.707  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.465  -4.606   0.845  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.230  -2.941  -2.797  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.677  -2.520  -2.063  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.248  -4.130  -3.878  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.245  -6.219  -3.686  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.160  -4.615  -1.927  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.291  -6.888  -2.155  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.147  -6.361  -0.911  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.142  -6.509   2.218  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.978  -8.083   1.366  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.126  -7.797   2.898  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    8    2    4   33                                             
CONECT    4    3    5   51                                                  
CONECT    5    4    6   52                                                  
CONECT    6    8    7    9    5                                             
CONECT    7    6   53   54   55                                             
CONECT    8    6    3                                                       
CONECT    9   21   10    6   56                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   57                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   59                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   60   61   62                                             
CONECT   19   17   20   63                                                  
CONECT   20   19   15                                                       
CONECT   21   22    9   64   65                                             
CONECT   22   21   66   31   23                                             
CONECT   23   24   22   25                                                  
CONECT   24   23   67   68   69                                             
CONECT   25   23   26   70                                                  
CONECT   26   27   25   71   72                                             
CONECT   27   26   28   31   73                                             
CONECT   28   27   29   30   74                                             
CONECT   29   28   75   76   77                                             
CONECT   30   28   78   79   80                                             
CONECT   31   81   32   22   27                                             
CONECT   32   33   31   82                                                  
CONECT   33   34    3   32                                                  
CONECT   34   33   35   83   84                                             
CONECT   35   34   36                                                       
CONECT   36   43   37   35   85                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   86   87                                             
CONECT   39   38   41   40   88                                             
CONECT   40   39   89                                                       
CONECT   41   39   43   42   90                                             
CONECT   42   41   91                                                       
CONECT   43   36   44   41   92                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   93   94   95                                             
CONECT   47   45                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    9                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   46                                                            
CONECT   94   46                                                            
CONECT   95   46                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  198    0
END

RDKit          3D

95 99  0  0  0  0  0  0  0  0999 V2000
    1.0185   -0.0481    4.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -0.8885    3.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.2422    2.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7885    0.5499    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    1.8016    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.9857    1.8593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1274    3.0467    2.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.7275    2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    2.3627    0.6745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5157    3.6540    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    4.4594   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    4.1923   -0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    5.7409   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    6.0710   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    7.3107   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    7.7043   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    8.9611   -1.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    9.8199   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    9.2714   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    8.2864   -1.7530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    1.3733   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    0.4463   -0.4923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6158   -0.2047   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    0.5731   -3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -1.4055   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -2.2444   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -1.5483    0.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7863   -0.8681    1.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6686   -1.9140    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -0.1450    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.5990    0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9566   -1.4460    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -1.3416    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -2.3960    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -3.4312    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -4.3395   -0.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9251   -3.7318   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -3.3373   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -4.4957   -2.9682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7425   -5.4254   -3.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -5.2323   -2.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3009   -6.4207   -2.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -5.6094   -0.7360 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3141   -6.2107    0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -6.8007    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -7.3298    1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -6.8921    1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.6518    5.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    0.7659    4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    0.3469    4.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.1525    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    2.5775    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    3.1298    3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    2.7750    3.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    4.0344    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    2.4726    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    6.4293   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    5.3654   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    7.2172   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817   10.0425   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    9.3142   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   10.7382   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   10.2158   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    1.9777   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.7948   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    1.1238   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793    0.6597   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    0.0932   -3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    1.5754   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -1.8257   -2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -3.1493   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -2.6018   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -2.3468    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.1330    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647   -1.4468    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914   -2.6983    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283   -2.3894    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115    0.3239    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124    0.6533   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459   -0.8300   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -0.0736    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -2.2755   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -2.8608    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -1.9222    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -4.6059    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -2.9412   -2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -2.5199   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480   -4.1305   -3.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -6.2186   -3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -4.6149   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -6.8884   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -6.3606   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -6.5090    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -8.0834    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -7.7968    2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 43 36  1  0
 22 21  1  0
 21  9  1  0
 36 37  1  0
 27 28  1  0
 37 38  1  0
 31 81  1  1
  6  8  1  0
 22 66  1  1
  8  3  1  0
  3  2  1  1
  3  4  1  0
  6  7  1  1
  4  5  2  0
 23 24  1  0
 38 39  1  0
 33 34  1  0
 34 35  1  0
  3 33  1  0
  9 10  1  0
 39 41  1  0
 28 29  1  0
  6  9  1  0
 28 30  1  0
 39 40  1  0
 10 11  1  0
 33 32  2  0
 11 12  2  0
 11 13  1  0
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  2  1  1  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈N₂O₁₀

Average Mass

656.7730 Da

Monoisotopic Mass

656.33090 Da

IUPAC Name

(1S,2S,4R,8R,9S,10Z,12R)-11-({[(2R,3S,4R,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-12-methoxy-1,5-dimethyl-8-(propan-2-yl)-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoate

Traditional Name

(1S,2S,4R,8R,9S,10Z,12R)-11-({[(2R,3S,4R,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}methyl)-8-isopropyl-12-methoxy-1,5-dimethyl-15-oxatricyclo[10.2.1.0^{4,9}]pentadeca-5,10,13-trien-2-yl (2E)-3-(1-methylimidazol-4-yl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])C2=C([H])/[C@@]3([H])[C@]([H])(C(=C([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])N(C([H])=N3)C([H])([H])[H])[C@]3(O[C@]\2(OC([H])([H])[H])C([H])=C3[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C35H48N2O10/c1-20(2)25-10-8-21(3)26-15-29(46-30(40)11-9-24-16-37(6)19-36-24)34(5)12-13-35(42-7,47-34)23(14-27(25)26)17-43-33-32(45-22(4)38)31(41)28(39)18-44-33/h8-9,11-14,16,19-20,25-29,31-33,39,41H,10,15,17-18H2,1-7H3/b11-9+,23-14-/t25-,26+,27-,28-,29+,31-,32+,33-,34+,35-/m1/s1

InChI Key

XOPYFXBZMVTEJF-PDACKIITSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Eleutherobia sp.	-	KNApSAcK
Erythropodium caribaeorum	JEOL database	Cinel, B., et al, Org. Lett. 2, 257 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Imidazolyl carboxylic acid derivative
Fatty acid ester
Ketal
Dicarboxylic acid or derivatives
Monosaccharide
N-substituted imidazole
Oxane
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Azole
Dihydrofuran
Imidazole
Secondary alcohol
Carboxylic acid ester
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organopnictogen 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	4.29	ALOGPS
logP	3.77	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	5.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.05 m³·mol⁻¹	ChemAxon
Polarizability	71.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

5293539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eleutherobin

METLIN ID

Not Available

PubChem Compound

6918335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hassan HM, Khanfar MA, Elnagar AY, Mohammed R, Shaala LA, Youssef DT, Hifnawy MS, El Sayed KA: Pachycladins A-E, prostate cancer invasion and migration inhibitory Eunicellin-based diterpenoids from the red sea soft coral Cladiella pachyclados. J Nat Prod. 2010 May 28;73(5):848-53. doi: 10.1021/np900787p. [PubMed:20420415 ]
Sosonyuk SE, Peshich A, Tutushkina AV, Khlevin DA, Lozinskaya NA, Gracheva YA, Glazunova VA, Osolodkin DI, Semenova MN, Semenov VV, Palyulin VA, Proskurnina MV, Shtil AA, Zefirov NS: Synthesis and cytotoxicity of novel simplified eleutherobin analogues as potential antitumour agents. Org Biomol Chem. 2019 Mar 6;17(10):2792-2797. doi: 10.1039/c8ob02915f. [PubMed:30793716 ]
Alarif WM, Abdel-Lateff A, Alorfi HS, Alburae NA: Alcyonacea: A Potential Source for Production of Nitrogen-Containing Metabolites. Molecules. 2019 Jan 14;24(2). pii: molecules24020286. doi: 10.3390/molecules24020286. [PubMed:30646584 ]
Cao YN, Zheng LL, Wang D, Liang XX, Gao F, Zhou XL: Recent advances in microtubule-stabilizing agents. Eur J Med Chem. 2018 Jan 1;143:806-828. doi: 10.1016/j.ejmech.2017.11.062. Epub 2017 Nov 24. [PubMed:29223097 ]
Ayoub AT, Klobukowski M, Tuszynski J: Similarity-based virtual screening for microtubule stabilizers reveals novel antimitotic scaffold. J Mol Graph Model. 2013 Jul;44:188-96. doi: 10.1016/j.jmgm.2013.05.008. Epub 2013 Jun 25. [PubMed:23871820 ]
Cinel, B., et al. (2000). Cinel, B., et al, Org. Lett. 2, 257 (2000). Org. Lett..

Showing NP-Card for eleutherobin (NP0038937)

MOL for NP0038937 (eleutherobin)

3D MOL for NP0038937 (eleutherobin)

3D SDF for NP0038937 (eleutherobin)

3D-SDF for NP0038937 (eleutherobin)

PDB for NP0038937 (eleutherobin)

3D PDB for NP0038937 (eleutherobin)

SMILES for NP0038937 (eleutherobin)

INCHI for NP0038937 (eleutherobin)

Structure for NP0038937 (eleutherobin)

3D Structure for NP0038937 (eleutherobin)