NP-MRD: Showing NP-Card for (-)-Mediasteroside M4 (NP0082518)

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Record Information

Version

2.0

Created at

2022-04-29 03:34:26 UTC

Updated at

2022-04-29 03:34:26 UTC

NP-MRD ID

NP0082518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Mediasteroside M4

Description

(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-4-hydroxy-3-{[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,8,10,12-tetrol 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. (-)-Mediasteroside M4 is found in Mediaster murrayi. Based on a literature review very few articles have been published on (1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-4-hydroxy-3-{[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,8,10,12-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205342D          

 52 57  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    3.6924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7172    2.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5294    3.1102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6422    3.9274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8998    4.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7546    5.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3853    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1613    5.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7920    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6467    6.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8708    6.9751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2401    6.4433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4642    6.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    6.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    7.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563    8.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2775    7.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    4.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    2.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9167    2.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 16 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 35 39  1  6  0  0  0
 39 40  1  0  0  0  0
 34 41  1  1  0  0  0
 28 42  1  1  0  0  0
 27 43  1  1  0  0  0
 43 44  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 20 48  1  1  0  0  0
 13 49  1  6  0  0  0
  8 50  1  6  0  0  0
  5 51  1  6  0  0  0
  2 52  1  6  0  0  0
M  END

     RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
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   -2.2218    1.1898   -1.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0158   -1.0545   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52119  1  0
 52120  1  0
M  END


  Mrv1652304292205342D          

 52 57  0  0  1  0            999 V2000
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    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.2775    7.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
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 16 20  1  6  0  0  0
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 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
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 25 29  1  0  0  0  0
 29 30  1  1  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
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 20 48  1  1  0  0  0
 13 49  1  6  0  0  0
  8 50  1  6  0  0  0
  5 51  1  6  0  0  0
  2 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0082518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)CO[C@@H](O[C@@H]2[C@H](O)[C@H](CO)O[C@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4[C@@H](O)C[C@@]32O)C(C)C)[C@@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O13/c1-19(2)27(50-36-32(30(45)28(17-40)51-36)52-35-33(48-7)31(47-6)26(44)18-49-35)9-8-20(3)22-15-24(42)34-38(22,5)13-11-29-37(4)12-10-21(41)14-23(37)25(43)16-39(29,34)46/h19-36,40-46H,8-18H2,1-7H3/t20-,21+,22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33-,34-,35+,36-,37+,38-,39+/m1/s1

> <INCHI_KEY>
NETLMTSCRLRYFW-LXQOUJLDSA-N

> <FORMULA>
C39H68O13

> <MOLECULAR_WEIGHT>
744.96

> <EXACT_MASS>
744.46599225

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.36057339834231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-4-hydroxy-3-{[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.3289349469999991

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.374602003616857

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.777005218076795

> <JCHEM_PKA_STRONGEST_BASIC>
-2.690986497275892

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
188.41070000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-4-hydroxy-3-{[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.474  -0.960   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.554   7.103   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.079   6.893   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.806   5.535   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.321   5.806   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.532   7.331   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.146   8.003   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.875   9.519   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.053  10.512   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -11.501   9.988   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -12.678  10.981   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.407  12.497   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.959  13.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.782  12.028   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.333  12.551   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.156  11.558   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.688  14.536   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -11.865  15.529   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -13.585  13.490   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.890   8.057   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.432   4.739   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -12.911   5.167   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.189   4.461   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.714   4.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.919   1.030   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   51                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   15                                                  
CONECT    8    7    9   12   50                                             
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   18                                                  
CONECT   13   12   14   16   49                                             
CONECT   14   13   15                                                       
CONECT   15   14    7                                                       
CONECT   16   13   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   48                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29   42                                                  
CONECT   29   28   25   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   35   40                                                       
CONECT   40   39                                                            
CONECT   41   34                                                            
CONECT   42   28                                                            
CONECT   43   27   44                                                       
CONECT   44   43                                                            
CONECT   45   23   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   20                                                            
CONECT   49   13                                                            
CONECT   50    8                                                            
CONECT   51    5                                                            
CONECT   52    2                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₈O₁₃

Average Mass

744.9600 Da

Monoisotopic Mass

744.46599 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)CO[C@@H](O[C@@H]2[C@H](O)[C@H](CO)O[C@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4[C@@H](O)C[C@@]32O)C(C)C)[C@@H]1OC

InChI Identifier

InChI=1S/C39H68O13/c1-19(2)27(50-36-32(30(45)28(17-40)51-36)52-35-33(48-7)31(47-6)26(44)18-49-35)9-8-20(3)22-15-24(42)34-38(22,5)13-11-29-37(4)12-10-21(41)14-23(37)25(43)16-39(29,34)46/h19-36,40-46H,8-18H2,1-7H3/t20-,21+,22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33-,34-,35+,36-,37+,38-,39+/m1/s1

InChI Key

NETLMTSCRLRYFW-LXQOUJLDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mediaster murrayi	Animalia	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-beta-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
6-hydroxysteroid
3-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	1.31	ALOGPS
logP	1.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	188.41 m³·mol⁻¹	ChemAxon
Polarizability	83.36 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162923099

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Mediasteroside M4 (NP0082518)

MOL for NP0082518 ((-)-Mediasteroside M4)

3D MOL for NP0082518 ((-)-Mediasteroside M4)

3D SDF for NP0082518 ((-)-Mediasteroside M4)

3D-SDF for NP0082518 ((-)-Mediasteroside M4)

PDB for NP0082518 ((-)-Mediasteroside M4)

3D PDB for NP0082518 ((-)-Mediasteroside M4)

SMILES for NP0082518 ((-)-Mediasteroside M4)

INCHI for NP0082518 ((-)-Mediasteroside M4)

Structure for NP0082518 ((-)-Mediasteroside M4)

3D Structure for NP0082518 ((-)-Mediasteroside M4)