NP-MRD: Showing NP-Card for junceelloside E (NP0043356)

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Record Information

Version

1.0

Created at

2021-06-21 00:47:11 UTC

Updated at

2021-06-30 00:18:59 UTC

NP-MRD ID

NP0043356

Secondary Accession Numbers

None

Natural Product Identification

Common Name

junceelloside E

Provided By

JEOL Database JEOL Logo

Description

Junceelloside E belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. junceelloside E is found in Dichotella gemmacea. It was first documented in 2013 (PMID: 23477504). Based on a literature review very few articles have been published on junceelloside E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

 99103  0  0  0  0            999 V2000
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    0.6266   -7.3501   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8776   -2.9714   -0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5635   -3.0393    0.4389 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


  Mrv1652306212102473D          

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  2  1  2  3  0  0  0
 18 17  1  0  0  0  0
 22 71  1  0  0  0  0
 18 67  1  1  0  0  0
 21 70  1  1  0  0  0
 23 72  1  6  0  0  0
 24 73  1  0  0  0  0
 25 74  1  6  0  0  0
 26 75  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 16 66  1  1  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 13 63  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  5 50  1  6  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
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 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043356

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12C(=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]13[H])C([H])([H])[C@@]([H])(O[C@@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O8/c1-20(7-8-21(2)33(4,5)43-22(3)37)26-11-12-27-25-10-9-23-17-24(42-32-31(40)30(39)29(38)18-41-32)13-16-35(23,19-36)28(25)14-15-34(26,27)6/h9,20,24-32,36,38-40H,2,7-8,10-19H2,1,3-6H3/t20-,24+,25+,26-,27+,28+,29+,30+,31-,32-,34-,35-/m1/s1

> <INCHI_KEY>
ZYMGKPINQYAUBH-ZIGDAWAZSA-N

> <FORMULA>
C35H56O8

> <MOLECULAR_WEIGHT>
604.825

> <EXACT_MASS>
604.397518763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.16391235889918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S,2S,5S,10S,11S,14R,15R)-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-3-methylideneheptan-2-yl acetate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.7569086409999985

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40322662231748

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2462784265612

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9935743191789818

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
164.00170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S,2S,5S,10S,11S,14R,15R)-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-3-methylideneheptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
    1.6523   -8.2143   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -7.3501   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -5.9632   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -5.5139   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -4.0875   -1.9114 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7084   -4.0404   -3.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -2.9714   -0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5635   -3.0393    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.6069    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -0.8057    0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9395    0.7205   -0.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6385    1.2982    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    2.7731    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    3.5158    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    5.0131    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    5.5099   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3336    6.9398   -0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    7.5927    0.7973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4611    7.7082    1.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    8.1932    2.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    9.3160    2.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2558    8.7619    3.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   10.0113    1.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9104   11.0469    1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    9.0102    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5409    9.5256   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    4.9950   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    3.4741   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    2.9172   -1.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4148    3.3589   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    3.2539   -3.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    1.3384   -1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0887    0.6223   -2.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.9124   -2.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -1.4762   -1.3647 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4949   -1.2216   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -7.6618    0.1030 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9607   -9.0275    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3428   -7.1640    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4819    1.0825    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    0.8135    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    3.2464    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    5.5485    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    5.2851    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6639    4.4044   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    2.7603   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
 18 17  1  0
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 15 65  1  0
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 12 62  1  0
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 34 86  1  0
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  9 57  1  0
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  8 55  1  0
  8 56  1  0
  5 50  1  6
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  4 49  1  0
  6 51  1  0
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 39 95  1  0
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 30 80  1  0
 30 81  1  0
 31 82  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
  1 44  1  0
  1 45  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       1.652  -8.214  -0.228  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.627  -7.350  -0.365  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.815  -5.963  -0.992  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.253  -5.514  -1.308  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.383  -4.088  -1.911  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.708  -4.040  -3.286  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.878  -2.971  -0.957  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.563  -3.039   0.439  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.619  -1.607   0.986  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.781  -0.806   0.001  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.940   0.721  -0.007  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.639   1.298   1.385  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.395   2.773   1.385  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.175   3.516   0.285  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.958   5.013   0.414  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.282   5.510  -0.343  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.334   6.940  -0.432  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.676   7.593   0.797  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.461   7.708   1.648  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.104   8.193   2.953  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.944   9.316   2.919  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.256   8.762   3.113  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.914  10.011   1.562  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.910  11.047   1.535  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.185   9.010   0.430  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.541   9.526  -0.755  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.270   4.995  -1.784  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.153   3.474  -1.839  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.121   2.917  -1.134  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.415   3.359  -1.888  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.285   3.254  -3.303  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.983   1.338  -1.065  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.089   0.622  -2.435  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.021  -0.912  -2.345  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.064  -1.476  -1.365  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.495  -1.222  -1.897  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.823  -7.662   0.103  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.764  -7.613  -1.115  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.961  -9.027   0.805  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.127  -6.607   1.058  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.367  -6.468   1.589  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.379  -5.304   2.533  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.343  -7.164   1.353  0.00  0.00           O+0
HETATM   44  H   UNK     0       2.660  -7.983  -0.556  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.541  -9.196   0.220  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.236  -5.934  -1.922  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.372  -5.228  -0.313  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.701  -6.220  -2.019  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.862  -5.575  -0.398  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.458  -3.938  -2.078  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.080  -3.200  -3.877  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.621  -3.948  -3.200  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.927  -4.945  -3.864  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.801  -3.128  -0.799  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.994  -3.690   1.112  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.581  -3.441   0.377  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.654  -1.249   1.019  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.219  -1.555   2.004  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.729  -1.007   0.265  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.975   0.977  -0.256  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.482   1.083   2.052  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.757   0.814   1.822  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.404   3.246   2.365  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.846   5.548   0.058  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.863   5.285   1.471  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.194   5.144   0.148  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.467   7.030   1.310  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.239   7.344   3.554  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.032   8.569   3.396  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.786  10.018   3.744  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.867   9.518   2.984  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.056  10.504   1.422  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.852  11.433   0.638  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.250   8.956   0.176  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.222   8.726  -1.227  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.193   5.310  -2.288  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.544   5.467  -2.348  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.050   3.049  -1.368  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.189   3.162  -2.888  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.664   4.404  -1.681  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.277   2.760  -1.578  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.124   3.560  -3.687  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.037   1.125  -0.705  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.280   0.959  -3.094  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.024   0.886  -2.935  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.010  -1.204  -2.031  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.160  -1.319  -3.351  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.620  -1.651  -2.897  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.733  -0.158  -1.981  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.263  -1.665  -1.256  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.754  -8.018  -0.881  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.930  -6.585  -1.457  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.369  -8.204  -1.950  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.352  -9.065   1.716  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.990  -9.220   1.124  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.673  -9.854   0.147  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.382  -5.188   2.954  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.118  -4.388   1.996  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.677  -5.484   3.351  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    3   37    1                                                  
CONECT    3    4    2   46   47                                             
CONECT    4    5    3   48   49                                             
CONECT    5    7    4    6   50                                             
CONECT    6    5   51   52   53                                             
CONECT    7    8   35    5   54                                             
CONECT    8    9    7   55   56                                             
CONECT    9   10    8   57   58                                             
CONECT   10   35    9   59   11                                             
CONECT   11   12   32   60   10                                             
CONECT   12   13   11   61   62                                             
CONECT   13   14   12   63                                                  
CONECT   14   15   29   13                                                  
CONECT   15   16   14   64   65                                             
CONECT   16   27   15   17   66                                             
CONECT   17   16   18                                                       
CONECT   18   25   19   17   67                                             
CONECT   19   20   18                                                       
CONECT   20   21   19   68   69                                             
CONECT   21   23   20   22   70                                             
CONECT   22   21   71                                                       
CONECT   23   25   21   24   72                                             
CONECT   24   23   73                                                       
CONECT   25   18   23   26   74                                             
CONECT   26   25   75                                                       
CONECT   27   16   28   76   77                                             
CONECT   28   27   29   78   79                                             
CONECT   29   28   14   32   30                                             
CONECT   30   29   31   80   81                                             
CONECT   31   30   82                                                       
CONECT   32   29   11   33   83                                             
CONECT   33   32   34   84   85                                             
CONECT   34   33   35   86   87                                             
CONECT   35   10    7   36   34                                             
CONECT   36   35   88   89   90                                             
CONECT   37    2   38   39   40                                             
CONECT   38   37   91   92   93                                             
CONECT   39   37   94   95   96                                             
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   97   98   99                                             
CONECT   43   41                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  206    0
END

RDKit          3D

99103  0  0  0  0  0  0  0  0999 V2000
    1.6523   -8.2143   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -7.3501   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -5.9632   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -5.5139   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -4.0875   -1.9114 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7084   -4.0404   -3.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -2.9714   -0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5635   -3.0393    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.6069    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -0.8057    0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9395    0.7205   -0.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6385    1.2982    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    2.7731    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    3.5158    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    5.0131    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    5.5099   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3336    6.9398   -0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    7.5927    0.7973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4611    7.7082    1.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    8.1932    2.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    9.3160    2.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2558    8.7619    3.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   10.0113    1.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9104   11.0469    1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    9.0102    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5409    9.5256   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    4.9950   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    3.4741   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    2.9172   -1.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4148    3.3589   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    3.2539   -3.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    1.3384   -1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0887    0.6223   -2.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.9124   -2.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -1.4762   -1.3647 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4949   -1.2216   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -7.6618    0.1030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7642   -7.6132   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -9.0275    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -6.6071    1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -6.4680    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -5.3041    2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -7.1640    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -7.9828   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -9.1959    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -5.9344   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -5.2281   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -6.2199   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -5.5753   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -3.9381   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -3.2000   -3.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -3.9479   -3.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -4.9447   -3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -3.1283   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -3.6899    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -3.4410    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -1.2486    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.5552    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -1.0073    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    0.9766   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    1.0825    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    0.8135    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    3.2464    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    5.5485    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    5.2851    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    5.1439    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    7.0297    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    7.3438    3.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    8.5694    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   10.0176    3.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    9.5175    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   10.5036    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516   11.4334    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    8.9558    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    8.7262   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    5.3102   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    5.4671   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    3.0493   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    3.1623   -2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    4.4044   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    2.7603   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    3.5603   -3.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    1.1249   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    0.9587   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.8860   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -1.2036   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -1.3186   -3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -1.6514   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.1580   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -1.6651   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -8.0185   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -6.5853   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -8.2041   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -9.0654    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -9.2201    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -9.8545    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -5.1877    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -4.3885    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -5.4837    3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 16  1  0
 35 10  1  0
 18 25  1  0
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 23 21  1  0
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  9  8  1  0
  8  7  1  0
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  7  5  1  0
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  2  1  2  3
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  1 44  1  0
  1 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₈

Average Mass

604.8250 Da

Monoisotopic Mass

604.39752 Da

IUPAC Name

(6R)-6-[(1S,2S,5S,10S,11S,14R,15R)-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-3-methylideneheptan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12C(=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]13[H])C([H])([H])[C@@]([H])(O[C@@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C35H56O8/c1-20(7-8-21(2)33(4,5)43-22(3)37)26-11-12-27-25-10-9-23-17-24(42-32-31(40)30(39)29(38)18-41-32)13-16-35(23,19-36)28(25)14-15-34(26,27)6/h9,20,24-32,36,38-40H,2,7-8,10-19H2,1,3-6H3/t20-,24+,25+,26-,27+,28+,29+,30+,31-,32-,34-,35-/m1/s1

InChI Key

ZYMGKPINQYAUBH-ZIGDAWAZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Dichotella gemmacea	JEOL database	Jiang, M., et al, J. Nat. Prod. 76, 764 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Steroidal glycoside
Steroid ester
19-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Primary alcohol
Organooxygen compound
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	3.94	ALOGPS
logP	3.76	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-0.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	164 m³·mol⁻¹	ChemAxon
Polarizability	70.16 Å³	ChemAxon
Number of Rings	5	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

29415781

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang M, Sun P, Tang H, Liu BS, Li TJ, Li C, Zhang W: Steroids glycosylated with both D- and L-arabinoses from the South China Sea gorgonian Dichotella gemmacea. J Nat Prod. 2013 Apr 26;76(4):764-8. doi: 10.1021/np300906b. Epub 2013 Mar 11. [PubMed:23477504 ]
Jiang, M., et al. (2013). Jiang, M., et al, J. Nat. Prod. 76, 764 (2013). J. Nat. Prod..

Showing NP-Card for junceelloside E (NP0043356)

MOL for NP0043356 (junceelloside E)

3D MOL for NP0043356 (junceelloside E)

3D SDF for NP0043356 (junceelloside E)

3D-SDF for NP0043356 (junceelloside E)

PDB for NP0043356 (junceelloside E)

3D PDB for NP0043356 (junceelloside E)

SMILES for NP0043356 (junceelloside E)

INCHI for NP0043356 (junceelloside E)

Structure for NP0043356 (junceelloside E)

3D Structure for NP0043356 (junceelloside E)