NP-MRD: Showing NP-Card for simplexin E (NP0034441)

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Record Information

Version

1.0

Created at

2021-06-20 18:10:11 UTC

Updated at

2021-06-30 00:04:49 UTC

NP-MRD ID

NP0034441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

simplexin E

Provided By

JEOL Database JEOL Logo

Description

Simplexin E belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. simplexin E is found in Klyxum simplex. It was first documented in 2010 (PMID: 21049973). Based on a literature review very few articles have been published on Simplexin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120103D          

 96 98  0  0  0  0            999 V2000
    2.3968   -3.0219    6.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -3.2897    5.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -2.5253    4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.6344    3.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -2.9979    3.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -2.3659    2.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3675   -2.9280    1.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1126   -1.8801    0.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3754   -1.2560   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -0.6871   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -2.2296   -1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -3.3524   -1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -3.7016   -1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7163   -1.9293    3.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6441    0.4118   -1.2428 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


  Mrv1652306202120103D          

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 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 23 70  1  0  0  0  0
  2 47  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
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])[C@]2([H])[C@]3([H])O[C@]([H])([C@]2([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])=C([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O11/c1-10-13-23(36)43-28-25(18(4)5)26-27(33(9,39)30(28)40-19(6)34)20-17-31(7,38)21(42-22(35)12-3)15-16-32(8,29(26)41-20)44-24(37)14-11-2/h12,18,20-21,25-30,38-39H,3,10-11,13-17H2,1-2,4-9H3/t20-,21+,25-,26-,27-,28+,29-,30-,31+,32-,33+/m1/s1

> <INCHI_KEY>
IAZCISKNKJSEDU-LCKUBEPHSA-N

> <FORMULA>
C33H52O11

> <MOLECULAR_WEIGHT>
624.768

> <EXACT_MASS>
624.350962494

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86481276457246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5R,6S,7S,8R,10S,11S,14R)-5-(acetyloxy)-14-(butanoyloxy)-6,10-dihydroxy-6,10,14-trimethyl-11-(prop-2-enoyloxy)-3-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl butanoate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.867649085666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.118554236230459

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.459404919835961

> <JCHEM_PKA_STRONGEST_BASIC>
-3.259034962883499

> <JCHEM_POLAR_SURFACE_AREA>
154.89000000000001

> <JCHEM_REFRACTIVITY>
158.06980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5R,6S,7S,8R,10S,11S,14R)-5-(acetyloxy)-14-(butanoyloxy)-6,10-dihydroxy-3-isopropyl-6,10,14-trimethyl-11-(prop-2-enoyloxy)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
    2.3968   -3.0219    6.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -3.2897    5.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -2.5253    4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.6344    3.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -2.9979    3.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -2.3659    2.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3675   -2.9280    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -1.8801    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.2560   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -0.6871   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -2.2296   -1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -3.3524   -1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -3.7016   -1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5385   -5.1555   -3.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -4.5047   -4.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -0.0407   -0.2803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2197   -0.3113    0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -0.7479    0.6785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6763   -2.2310    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -2.6486    2.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3493   -4.1382    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.9293    3.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -0.4988   -0.8161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6441    0.4118   -1.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9186    1.9402   -1.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7730    2.7783   -1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9312    2.9400   -3.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    4.1515   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3504    5.9280   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    7.0638   -2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    7.2477   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289    1.4748   -0.8499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7291    1.8329   -1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205    2.6432   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8082    2.9072   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2351    3.0998    0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2715   -0.1322   -2.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2005    6.8895   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    7.4499   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    6.3585   -3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4309    1.5957    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    3.5555   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    3.4130   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371    1.9660   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2873   -0.6559   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0866    0.3261   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
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 19 20  1  0
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 37 30  1  0
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  6  5  1  0
  3  2  1  0
  3  4  2  0
  9 11  1  6
 31 32  1  0
 20 21  1  0
 32 34  1  0
 24 71  1  6
 34 35  1  0
 21  6  1  0
 35 36  1  0
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 32 33  2  0
  6  7  1  0
 38 39  1  0
 42 44  1  6
 39 40  1  0
 37 42  1  0
 39 41  2  0
 26 27  1  0
 15 16  1  0
 30 26  1  0
  2  1  2  3
 20 65  1  0
 20 66  1  0
  6 48  1  1
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
 37 89  1  1
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 44 96  1  0
 27 74  1  6
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 28 75  1  0
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 29 78  1  0
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 29 80  1  0
 14 56  1  0
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 15 59  1  0
 23 70  1  0
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 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
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 40 92  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
  1 45  1  0
  1 46  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.397  -3.022   6.345  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.333  -3.290   5.577  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.085  -2.525   4.336  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.796  -1.634   3.904  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.059  -2.998   3.782  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.487  -2.366   2.534  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.368  -2.928   1.373  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.113  -1.880   0.511  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.375  -1.256  -0.716  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.403  -0.687  -1.723  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.458  -2.230  -1.398  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.065  -3.352  -1.961  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.233  -3.702  -1.908  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.048  -4.132  -2.625  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.539  -5.155  -3.638  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.016  -4.505  -4.897  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.523  -0.041  -0.280  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.220  -0.311   0.937  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.552  -0.748   0.679  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.676  -2.231   1.066  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.028  -2.649   2.406  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.349  -4.138   2.647  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.716  -1.929   3.447  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.807  -0.499  -0.816  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.644   0.412  -1.243  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.919   1.940  -1.050  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.773   2.778  -1.732  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.931   2.940  -3.247  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.565   4.152  -1.084  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.342   2.369  -1.484  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.537   3.727  -1.021  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.250   4.570  -1.815  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.768   4.268  -2.881  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.350   5.928  -1.161  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.402   7.064  -2.179  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.081   7.248  -2.914  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.429   1.475  -0.850  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.729   1.833  -1.397  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.521   2.643  -0.646  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.808   2.907  -1.363  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.235   3.100   0.451  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.202  -0.004  -1.217  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.317  -0.898  -0.660  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.271  -0.132  -2.655  0.00  0.00           O+0
HETATM   45  H   UNK     0       2.581  -3.583   7.255  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.105  -2.240   6.084  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.629  -4.070   5.837  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.322  -1.297   2.690  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.143  -3.578   1.801  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.218  -3.595   0.736  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.000  -2.402   0.127  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.515  -1.083   1.148  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.127  -1.441  -2.047  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.976   0.139  -1.286  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.908  -0.327  -2.631  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.599  -4.648  -1.832  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.730  -3.433  -3.122  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.232  -5.792  -3.187  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.369  -5.812  -3.923  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.336  -5.273  -5.608  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.744  -3.887  -5.386  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.881  -3.872  -4.675  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.155   0.783  -0.031  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.209  -0.145   1.314  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.747  -2.468   1.101  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.262  -2.862   0.274  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.859  -4.787   1.914  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.430  -4.315   2.589  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.054  -4.459   3.652  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.208  -2.072   4.267  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.673  -1.446  -1.354  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.383   0.226  -2.290  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.851   2.150   0.028  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.172   2.244  -1.582  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.091   1.977  -3.739  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.765   3.601  -3.502  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.025   3.382  -3.677  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.359   4.857  -1.337  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.376   4.593  -1.431  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.506   4.069   0.006  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.431   2.329  -2.575  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.497   6.077  -0.490  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.262   5.930  -0.553  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.644   7.996  -1.656  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.200   6.890  -2.909  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.266   7.450  -2.210  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.819   6.359  -3.495  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.149   8.094  -3.605  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.431   1.596   0.240  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.439   3.555  -0.749  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.608   3.413  -2.311  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.337   1.966  -1.533  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.287  -0.656  -1.109  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.414  -0.804   0.426  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.130  -1.950  -0.907  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.087   0.326  -2.940  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    3    1   47                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5   21    7   48                                             
CONECT    7    8    6   49   50                                             
CONECT    8    7    9   51   52                                             
CONECT    9   10    8   17   11                                             
CONECT   10    9   53   54   55                                             
CONECT   11   12    9                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   56   57                                             
CONECT   15   14   16   58   59                                             
CONECT   16   15   60   61   62                                             
CONECT   17   63    9   25   18                                             
CONECT   18   17   19                                                       
CONECT   19   64   18   24   20                                             
CONECT   20   19   21   65   66                                             
CONECT   21   22   23   20    6                                             
CONECT   22   21   67   68   69                                             
CONECT   23   21   70                                                       
CONECT   24   42   25   19   71                                             
CONECT   25   26   24   17   72                                             
CONECT   26   25   27   30   73                                             
CONECT   27   28   29   26   74                                             
CONECT   28   27   75   76   77                                             
CONECT   29   27   78   79   80                                             
CONECT   30   31   37   26   81                                             
CONECT   31   30   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   82   83                                             
CONECT   35   34   36   84   85                                             
CONECT   36   35   86   87   88                                             
CONECT   37   38   30   42   89                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   90   91   92                                             
CONECT   41   39                                                            
CONECT   42   43   24   44   37                                             
CONECT   43   42   93   94   95                                             
CONECT   44   42   96                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  196    0
END

RDKit          3D

96 98  0  0  0  0  0  0  0  0999 V2000
    2.3968   -3.0219    6.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -3.2897    5.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -2.5253    4.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.6344    3.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -2.9979    3.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -2.3659    2.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3675   -2.9280    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -1.8801    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.2560   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4033   -0.6871   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -2.2296   -1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -3.3524   -1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -3.7016   -1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -4.1321   -2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -5.1555   -3.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -4.5047   -4.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -0.0407   -0.2803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2197   -0.3113    0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -0.7479    0.6785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6763   -2.2310    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -2.6486    2.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3493   -4.1382    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.9293    3.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -0.4988   -0.8161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6441    0.4118   -1.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9186    1.9402   -1.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7730    2.7783   -1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9312    2.9400   -3.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    4.1515   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    2.3688   -1.4840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5366    3.7272   -1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    4.5701   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    4.2675   -2.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    5.9280   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    7.0638   -2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    7.2477   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289    1.4748   -0.8499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7291    1.8329   -1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205    2.6432   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8082    2.9072   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2351    3.0998    0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -0.0041   -1.2174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3174   -0.8982   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.1322   -2.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -3.5828    7.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -2.2399    6.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -4.0698    5.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -1.2965    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -3.5781    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178   -3.5952    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -2.4017    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.0827    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -1.4411   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    0.1385   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.3267   -2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -4.6484   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -3.4327   -3.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -5.7916   -3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -5.8117   -3.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -5.2731   -5.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -3.8871   -5.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -3.8723   -4.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    0.7829   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -0.1450    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -2.4684    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -2.8625    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -4.7865    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -4.3146    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -4.4594    3.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -2.0724    4.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -1.4459   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    0.2259   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    2.1499    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    2.2439   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.9766   -3.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    3.6013   -3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    3.3819   -3.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    4.8571   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    4.5932   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    4.0688    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    2.3289   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970    6.0774   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616    5.9298   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    7.9963   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005    6.8895   -2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    7.4499   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    6.3585   -3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    8.0937   -3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309    1.5957    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392    3.5555   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    3.4130   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371    1.9660   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2873   -0.6559   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135   -0.8037    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305   -1.9496   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.3261   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0
 26 25  1  0
 19 64  1  1
 24 42  1  0
 17 63  1  1
 24 25  1  0
  9 10  1  0
  7  8  1  0
 27 28  1  0
  8  9  1  0
 27 29  1  0
  9 17  1  0
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 25 17  1  0
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 17 18  1  0
 12 14  1  0
 18 19  1  0
 14 15  1  0
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 37 38  1  0
 21 22  1  0
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 37 30  1  0
  5  3  1  0
  6  5  1  0
  3  2  1  0
  3  4  2  0
  9 11  1  6
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 15 16  1  0
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  2  1  2  3
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  6 48  1  1
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  8 51  1  0
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  1 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₁₁

Average Mass

624.7680 Da

Monoisotopic Mass

624.35096 Da

IUPAC Name

(1R,2R,3R,4S,5R,6S,7S,8R,10S,11S,14R)-5-(acetyloxy)-14-(butanoyloxy)-6,10-dihydroxy-6,10,14-trimethyl-11-(prop-2-enoyloxy)-3-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl butanoate

Traditional Name

(1R,2R,3R,4S,5R,6S,7S,8R,10S,11S,14R)-5-(acetyloxy)-14-(butanoyloxy)-6,10-dihydroxy-3-isopropyl-6,10,14-trimethyl-11-(prop-2-enoyloxy)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl butanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])[C@]2([H])[C@]3([H])O[C@]([H])([C@]2([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])=C([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H]

InChI Identifier

InChI=1S/C33H52O11/c1-10-13-23(36)43-28-25(18(4)5)26-27(33(9,39)30(28)40-19(6)34)20-17-31(7,38)21(42-22(35)12-3)15-16-32(8,29(26)41-20)44-24(37)14-11-2/h12,18,20-21,25-30,38-39H,3,10-11,13-17H2,1-2,4-9H3/t20-,21+,25-,26-,27-,28+,29-,30-,31+,32-,33+/m1/s1

InChI Key

IAZCISKNKJSEDU-LCKUBEPHSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Klyxum simplex	JEOL database	Wu, S. -L., et al, J. Nat. Prod. 72, 994 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Eunicellane and asbestinane diterpenoids

Alternative Parents

Substituents

Eunicellane-type diterpenoid
Cladiellane diterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Cyclitol or derivatives
Acrylic acid ester
Fatty acyl
Cyclic alcohol
Acrylic acid or derivatives
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.73	ALOGPS
logP	3.87	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	158.07 m³·mol⁻¹	ChemAxon
Polarizability	67.86 Å³	ChemAxon
Number of Rings	3	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

24618341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44179260

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hayes PY, Chow S, Somerville MJ, Fletcher MT, De Voss JJ: Daphnane- and tigliane-type diterpenoid esters and orthoesters from Pimelea elongata. J Nat Prod. 2010 Nov 29;73(11):1907-13. doi: 10.1021/np1005746. Epub 2010 Nov 4. [PubMed:21049973 ]
Wu, S. -L., et al. (2009). Wu, S. -L., et al, J. Nat. Prod. 72, 994 (2009). J. Nat. Prod..

Showing NP-Card for simplexin E (NP0034441)

MOL for NP0034441 (simplexin E)

3D MOL for NP0034441 (simplexin E)

3D SDF for NP0034441 (simplexin E)

3D-SDF for NP0034441 (simplexin E)

PDB for NP0034441 (simplexin E)

3D PDB for NP0034441 (simplexin E)

SMILES for NP0034441 (simplexin E)

INCHI for NP0034441 (simplexin E)

Structure for NP0034441 (simplexin E)

3D Structure for NP0034441 (simplexin E)