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Showing NP-Card for diosbulbiside C (NP0034915)

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Record Information
Version2.0
Created at2021-06-20 18:30:27 UTC
Updated at2021-06-30 00:05:36 UTC
NP-MRD IDNP0034915
Secondary Accession NumbersNone
Natural Product Identification
Common Namediosbulbiside C
Provided ByJEOL DatabaseJEOL Logo
Description(1S,2R,5S,10R,11S,14Z,15S)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-14-[(6R)-7-hydroxy-6-methyl-3-oxoheptan-2-ylidene]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-one belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. diosbulbiside C is found in Dioscorea bulbifera. diosbulbiside C was first documented in 2009 (Liu, H., et al.). Based on a literature review very few articles have been published on (1S,2R,5S,10R,11S,14Z,15S)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-14-[(6R)-7-hydroxy-6-methyl-3-oxoheptan-2-ylidene]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-one.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0034915 (diosbulbiside C)


  Mrv1652306202120303D          

132138  0  0  0  0            999 V2000
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  1 65  1  0  0  0  0
M  END
Download

3D MOL for NP0034915 (diosbulbiside C)

     RDKit          3D

132138  0  0  0  0  0  0  0  0999 V2000
   -6.8876   -0.0224    6.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0034915 (diosbulbiside C)


  Mrv1652306202120303D          

132138  0  0  0  0            999 V2000
   -6.8876   -0.0224    6.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3999   -1.8847    5.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4866   -1.4458    5.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0475   -3.3577    5.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9365   -3.7889    6.9573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5056   -5.2540    7.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0034915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(=C1/C(=O)C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O17/c1-19(17-46)7-10-28(48)20(2)31-29(49)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)59-43-40(62-42-38(56)36(54)33(51)22(4)58-42)39(34(52)30(18-47)60-43)61-41-37(55)35(53)32(50)21(3)57-41/h8,19,21-22,24-27,30,32-43,46-47,50-56H,7,9-18H2,1-6H3/b31-20+/t19-,21+,22+,24+,25-,26+,27+,30-,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+/m1/s1

> <INCHI_KEY>
RMWYKMYLRRSMGB-WKMOWDAYSA-N

> <FORMULA>
C45H70O17

> <MOLECULAR_WEIGHT>
883.038

> <EXACT_MASS>
882.461300794

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
95.37180080086537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14Z,15S)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-14-[(6R)-7-hydroxy-6-methyl-3-oxoheptan-2-ylidene]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-one

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.7516731116666633

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.383840047229558

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.89025535230417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810909924260995

> <JCHEM_POLAR_SURFACE_AREA>
271.5899999999999

> <JCHEM_REFRACTIVITY>
218.59050000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,14Z,15S)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-14-[(6R)-7-hydroxy-6-methyl-3-oxoheptan-2-ylidene]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0034915 (diosbulbiside C)

     RDKit          3D

132138  0  0  0  0  0  0  0  0999 V2000
   -6.8876   -0.0224    6.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229   -0.9288    5.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3999   -1.8847    5.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4866   -1.4458    5.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0475   -3.3577    5.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9365   -3.7889    6.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5056   -5.2540    7.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5576   -6.2406    6.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -5.5804    6.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -4.6493    7.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8774   -0.8859    3.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017   -1.7523    2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3924   -2.4612    2.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2931   -0.9984    1.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2711   -0.3680    1.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7515   -0.0004   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7535    0.3721   -0.3640 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8408    0.8843   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -0.1143   -1.9190 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3242   -0.8835   -1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -1.9313   -1.7282 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7194   -2.8133   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -4.0149   -1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.3424   -2.7460 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6508   -2.4306   -3.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -0.4195   -3.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1514    0.3680   -4.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0622   -0.8771   -5.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    0.1507   -4.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2522   -0.5348   -4.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5095   -0.3173   -7.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5887    3.7046   -7.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4384    0.9695    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0034915 (diosbulbiside C)

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      -6.888  -0.022   6.117  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.323  -0.929   5.007  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.400  -1.885   5.415  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.487  -1.446   5.790  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.047  -3.358   5.496  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.936  -3.789   6.957  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.506  -5.254   7.172  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.558  -6.241   6.666  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.136  -5.580   6.564  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.154  -4.649   7.002  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.877  -0.886   3.737  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.402  -1.752   2.612  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.392  -2.461   2.675  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.551  -1.601   1.378  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.293  -0.998   1.995  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.271  -0.368   1.038  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.831  -1.379  -0.034  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.586  -0.981  -0.761  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.752  -0.000  -0.371  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.530   0.333  -1.203  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.754   0.372  -0.364  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.841   0.884  -1.142  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.505  -0.114  -1.919  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.324  -0.884  -1.044  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.006  -1.931  -1.728  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.719  -2.813  -0.691  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.224  -4.015  -1.264  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.002  -1.342  -2.746  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.651  -2.431  -3.414  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.255  -0.420  -3.736  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.151   0.368  -4.560  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.826  -0.375  -5.575  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.062  -0.877  -5.042  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.010   0.151  -4.725  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.252  -0.535  -4.165  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.350   1.012  -5.950  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.230   2.095  -5.620  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.070   1.590  -6.562  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.389   2.244  -7.803  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.046   0.491  -6.831  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.510  -0.317  -7.926  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.373   0.598  -2.978  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.550   1.260  -3.961  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.243   2.616  -3.654  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.066   3.030  -4.371  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.218   2.957  -5.798  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.119   3.351  -6.418  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.349   3.877  -6.283  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.589   3.705  -7.683  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.638   3.577  -5.511  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.627   4.563  -5.854  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.395   3.581  -4.002  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.091   4.933  -3.600  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.575   1.314   0.827  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.623   0.912   1.686  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.968   0.820   0.908  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.420   2.241   0.493  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.037   0.125   1.844  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.438   0.970   3.079  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.553   0.342   3.934  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.790  -0.027   3.095  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.471   1.252   2.553  0.00  0.00           C+0
HETATM   63  H   UNK     0      -7.611  -0.008   6.940  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.931  -0.358   6.529  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.794   1.012   5.773  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.829  -3.918   4.971  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.106  -3.534   4.968  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.229  -3.127   7.474  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.902  -3.627   7.455  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.423  -5.387   8.260  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.290  -7.265   6.947  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.539  -6.022   7.100  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.652  -6.209   5.576  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.810  -6.584   6.859  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.163  -5.555   5.471  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.085  -4.738   7.968  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.041  -0.937   0.661  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.353  -2.577   0.929  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.773  -1.835   2.497  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.737   0.481   0.524  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.658  -2.365   0.414  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.640  -1.500  -0.765  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.376  -1.544  -1.668  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.407  -0.385  -2.022  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.676   1.301  -1.700  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.993  -0.631   0.013  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.763  -0.753  -2.413  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.278  -2.566  -2.253  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.548  -2.272  -0.221  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.027  -3.088   0.112  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.616  -3.776  -2.131  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.776  -0.762  -2.228  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.390  -2.052  -3.940  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.622  -1.012  -4.409  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.233  -1.248  -5.874  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.599   0.781  -3.925  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.696  -1.207  -4.909  0.00  0.00           H+0
HETATM   98  H   UNK     0      10.008   0.192  -3.852  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.987  -1.154  -3.301  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.869   0.409  -6.705  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.823   2.618  -4.906  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.649   2.354  -5.897  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.194   2.771  -7.627  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.101   0.940  -7.155  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.812   0.327  -8.600  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.029   1.331  -2.490  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.986   2.735  -2.599  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.420   1.919  -6.093  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.397   4.372  -6.135  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.917   2.696  -6.049  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.094   3.284  -7.510  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.073   4.929  -6.135  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.439   4.153  -7.864  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.039   2.612  -5.833  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.455   5.323  -5.259  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.323   3.307  -3.491  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.116   5.016  -3.587  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.471   2.350   0.480  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.486   1.304   1.438  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.708   1.629   2.511  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.396  -0.061   2.145  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.417   2.235   0.040  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.444   2.924   1.349  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.745   2.696  -0.239  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.563  -0.782   2.252  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.564   1.120   3.723  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.766   1.967   2.773  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.809   1.056   4.723  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.156  -0.550   4.437  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.790   1.897   3.380  0.00  0.00           H+0
HETATM  131  H   UNK     0      -7.365   1.031   1.958  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.810   1.848   1.918  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    3   11    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   66   67                                             
CONECT    6    5    7   68   69                                             
CONECT    7    6    9    8   70                                             
CONECT    8    7   71   72   73                                             
CONECT    9    7   10   74   75                                             
CONECT   10    9   76                                                       
CONECT   11   61   12    2                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12   77   78                                             
CONECT   15   16   61   14   79                                             
CONECT   16   17   58   15   80                                             
CONECT   17   18   16   81   82                                             
CONECT   18   19   17   83                                                  
CONECT   19   20   56   18                                                  
CONECT   20   21   19   84   85                                             
CONECT   21   54   20   22   86                                             
CONECT   22   21   23                                                       
CONECT   23   42   24   22   87                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   88                                             
CONECT   26   27   25   89   90                                             
CONECT   27   26   91                                                       
CONECT   28   30   25   29   92                                             
CONECT   29   28   93                                                       
CONECT   30   42   28   31   94                                             
CONECT   31   32   30                                                       
CONECT   32   40   33   31   95                                             
CONECT   33   32   34                                                       
CONECT   34   33   36   35   96                                             
CONECT   35   34   97   98   99                                             
CONECT   36   38   34   37  100                                             
CONECT   37   36  101                                                       
CONECT   38   36   40   39  102                                             
CONECT   39   38  103                                                       
CONECT   40   38   32   41  104                                             
CONECT   41   40  105                                                       
CONECT   42   23   30   43  106                                             
CONECT   43   44   42                                                       
CONECT   44   43   52   45  107                                             
CONECT   45   44   46                                                       
CONECT   46   45   48   47  108                                             
CONECT   47   46  109  110  111                                             
CONECT   48   50   46   49  112                                             
CONECT   49   48  113                                                       
CONECT   50   51   48   52  114                                             
CONECT   51   50  115                                                       
CONECT   52   53   50   44  116                                             
CONECT   53   52  117                                                       
CONECT   54   21   55  118  119                                             
CONECT   55   54   56  120  121                                             
CONECT   56   55   19   58   57                                             
CONECT   57   56  122  123  124                                             
CONECT   58   56   16   59  125                                             
CONECT   59   58   60  126  127                                             
CONECT   60   61   59  128  129                                             
CONECT   61   60   15   11   62                                             
CONECT   62   61  130  131  132                                             
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   20                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   23                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   32                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   44                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   55                                                            
CONECT  122   57                                                            
CONECT  123   57                                                            
CONECT  124   57                                                            
CONECT  125   58                                                            
CONECT  126   59                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
CONECT  130   62                                                            
CONECT  131   62                                                            
CONECT  132   62                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  276    0
END
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3D PDB for NP0034915 (diosbulbiside C)

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SMILES for NP0034915 (diosbulbiside C)
[H]OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(=C1/C(=O)C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])([H])[H]
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INCHI for NP0034915 (diosbulbiside C)
InChI=1S/C45H70O17/c1-19(17-46)7-10-28(48)20(2)31-29(49)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)59-43-40(62-42-38(56)36(54)33(51)22(4)58-42)39(34(52)30(18-47)60-43)61-41-37(55)35(53)32(50)21(3)57-41/h8,19,21-22,24-27,30,32-43,46-47,50-56H,7,9-18H2,1-6H3/b31-20+/t19-,21+,22+,24+,25-,26+,27+,30-,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC45H70O17
Average Mass883.0380 Da
Monoisotopic Mass882.46130 Da
IUPAC Name(1S,2R,5S,10R,11S,14Z,15S)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-14-[(6R)-7-hydroxy-6-methyl-3-oxoheptan-2-ylidene]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-one
Traditional Name(1S,2R,5S,10R,11S,14Z,15S)-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-14-[(6R)-7-hydroxy-6-methyl-3-oxoheptan-2-ylidene]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-one
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(=C1/C(=O)C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])([H])[H]
InChI Identifier
InChI=1S/C45H70O17/c1-19(17-46)7-10-28(48)20(2)31-29(49)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)59-43-40(62-42-38(56)36(54)33(51)22(4)58-42)39(34(52)30(18-47)60-43)61-41-37(55)35(53)32(50)21(3)57-41/h8,19,21-22,24-27,30,32-43,46-47,50-56H,7,9-18H2,1-6H3/b31-20+/t19-,21+,22+,24+,25-,26+,27+,30-,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+/m1/s1
InChI KeyRMWYKMYLRRSMGB-WKMOWDAYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dioscorea bulbiferaJEOL database
    • Liu, H., et al, J. Nat. Prod. 72, 1964 (2009)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • 26-hydroxysteroid
    • 

  • Steroidal glycoside
    • 

  • Cholestane-skeleton
    • 

  • Oligosaccharide
    • 

  • 22-oxosteroid
    • 

  • 21-oxosteroid
    • 

  • Diterpenoid
    • 

  • Oxosteroid
    • 

  • 16-oxosteroid
    • 

  • Terpene glycoside
    • 

  • Delta-5-steroid
    • 

  • Fatty acyl glycoside
    • 

  • Alkyl glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Aldehyde
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.13ALOGPS
logP0.75ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area271.59 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity218.59 m³·mol⁻¹ChemAxon
Polarizability95.37 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44606746  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Liu, H., et al. (2009). Liu, H., et al, J. Nat. Prod. 72, 1964 (2009). J. Nat. Prod..