NP-MRD: Showing NP-Card for 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0206491)

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Record Information

Version

2.0

Created at

2022-09-05 02:45:35 UTC

Updated at

2022-09-05 02:45:35 UTC

NP-MRD ID

NP0206491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[(4,5-Dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Oxytropis bicolor. Based on a literature review very few articles have been published on 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204452D          

 57 63  0  0  0  0            999 V2000
    8.2916    5.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7632    4.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    2.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5362   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -1.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -2.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3495   -1.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591    0.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802   -0.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6773   -1.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3868   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1628   -0.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2416    0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205    1.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  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
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 40 53  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 12 56  1  0  0  0  0
 38 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

129135  0  0  0  0  0  0  0  0999 V2000
   -1.6855    6.3644   -1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    6.2987   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7119    6.2020    2.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    5.0740    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    3.7463    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    2.6704    0.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7819    2.9614   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    3.0161    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    1.3148    0.7619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7403    0.2328    0.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5205    0.1377   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    0.0589   -0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5516    1.0447   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1940    2.0097   -2.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    3.2356   -2.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420   -0.3801   -2.5589 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3683   -0.5596   -3.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -1.5125   -1.9732 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4538   -1.5931    0.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7812   -2.4846   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -3.5866   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -2.8993   -0.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0956   -3.9065    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4671   -3.5342   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250   -5.2169   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497   -4.2104    1.5946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0216   -5.1495    1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -3.0010    2.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7572   -0.3896   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5793    3.7873   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    3.7037    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    3.4812   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052204452D          

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M  END
> <DATABASE_ID>
NP0206491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C(O)CCC(C)(O)C1C(CC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O15/c1-36(2)23-8-9-24-39(6)16-20(54-35-32(30(50)28(48)22(18-44)56-35)57-34-31(51)29(49)27(47)21(17-43)55-34)33(40(7,53)12-10-26(46)37(3,4)52)38(39,5)14-15-42(24)19-41(23,42)13-11-25(36)45/h20-35,43-53H,8-19H2,1-7H3

> <INCHI_KEY>
AADNSVSADDYURJ-UHFFFAOYSA-N

> <FORMULA>
C42H72O15

> <MOLECULAR_WEIGHT>
817.023

> <EXACT_MASS>
816.487121618

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
88.47420291243083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.794816747666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.68207027294417

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08368330706198

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083768191761

> <JCHEM_POLAR_SURFACE_AREA>
259.44999999999993

> <JCHEM_REFRACTIVITY>
202.46020000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      15.478   9.558   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.051   8.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.625   8.397   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.471  10.404   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.631   7.551   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.157   7.340   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.161   6.546   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.000   6.275   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.431   4.385   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.418   0.596   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.241  -0.397   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.512  -1.913   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.334  -2.906   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.886  -2.382   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.960  -2.436   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.231  -3.952   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.137  -1.443   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.586  -1.967   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.866   0.073   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.044   1.065   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.492   0.542   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.763  -0.974   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.211  -1.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.483  -3.013   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.931  -3.536   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.389  -0.504   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.837  -1.028   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.118   1.012   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.295   2.004   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.669   1.535   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.398   3.051   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   56                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   13   38                                                       
CONECT   38   37   39   40   56                                             
CONECT   39   38                                                            
CONECT   40   38   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   51                                                  
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   43   52   53                                             
CONECT   52   51   53                                                       
CONECT   53   52   40   51   54                                             
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   12   38   57                                             
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₂O₁₅

Average Mass

817.0230 Da

Monoisotopic Mass

816.48712 Da

IUPAC Name

2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C(O)CCC(C)(O)C1C(CC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H72O15/c1-36(2)23-8-9-24-39(6)16-20(54-35-32(30(50)28(48)22(18-44)56-35)57-34-31(51)29(49)27(47)21(17-43)55-34)33(40(7,53)12-10-26(46)37(3,4)52)38(39,5)14-15-42(24)19-41(23,42)13-11-25(36)45/h20-35,43-53H,8-19H2,1-7H3

InChI Key

AADNSVSADDYURJ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Oxytropis bicolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Tetrahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
20-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
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	-0.79	ChemAxon
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	259.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.46 m³·mol⁻¹	ChemAxon
Polarizability	88.47 Å³	ChemAxon
Number of Rings	7	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

162977401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0206491)

MOL for NP0206491 (2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0206491 (2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0206491 (2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0206491 (2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0206491 (2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0206491 (2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0206491 (2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0206491 (2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0206491 (2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0206491 (2-[(4,5-dihydroxy-2-{[6-hydroxy-7,7,12,16-tetramethyl-15-(2,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)