NP-MRD: Showing NP-Card for tarecilioside A (NP0037520)

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Record Information

Version

2.0

Created at

2021-06-20 20:25:34 UTC

Updated at

2021-06-30 00:09:46 UTC

NP-MRD ID

NP0037520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tarecilioside A

Provided By

JEOL Database JEOL Logo

Description

Tarecilioside A 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. tarecilioside A is found in Tarenna gracilipes (HAY.) OHWI and Tarenna gracilipes (HAY.) OHWI. tarecilioside A was first documented in 2008 (Zhao, Z., et al.). Based on a literature review very few articles have been published on Tarecilioside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122253D          

108113  0  0  0  0            999 V2000
   -4.4709   -1.9895   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -3.0300   -0.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8208   -4.2403   -0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9059   -5.0861   -0.7615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1705   -6.4081   -0.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7168   -6.1374    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527   -7.3706   -0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5674   -7.9205   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289   -6.7500   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -8.4950    0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -2.4422   -0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9537   -4.4782   -1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4819    1.8755    0.6634 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3195    3.1145    1.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5213    2.6417    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    3.9329   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    4.0025    2.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1291    5.1827    2.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    5.4803    3.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6053    7.2325    5.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1950    7.6110    7.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.1635    5.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8532    6.7496    4.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202122253D          

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M  END
> <DATABASE_ID>
NP0037520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O10/c1-18(8-9-23(40)32(4,5)44)25-20(39)15-34(7)29-19(38)14-22-31(2,3)24(46-30-28(43)27(42)26(41)21(16-37)45-30)10-11-35(22)17-36(29,35)13-12-33(25,34)6/h18-30,37-44H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23-,24+,25+,26-,27+,28-,29+,30+,33-,34+,35-,36+/m1/s1

> <INCHI_KEY>
HYFTVFLOUMYBDG-JSGFHKGJSA-N

> <FORMULA>
C36H62O10

> <MOLECULAR_WEIGHT>
654.882

> <EXACT_MASS>
654.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.66697948496906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,14-dihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.018858329

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.122064097555345

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200691642247618

> <JCHEM_PKA_STRONGEST_BASIC>
-0.09814682379348005

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
169.9791

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,14-dihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -4.4709   -1.9895   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -3.0300   -0.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.9059   -5.0861   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -6.4081   -0.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7168   -6.1374    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527   -7.3706   -0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5674   -7.9205   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289   -6.7500   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -8.4950    0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -2.4422   -0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8311   -3.4614   -0.3026 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5213    2.6417    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3320    3.2317    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    2.2979    0.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1039    2.4653   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.2705   -0.8593 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3616   -1.1773   -0.9872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3680   -1.3514   -2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5452    3.6193    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    2.6728    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    2.2782   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    3.2870   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    1.4148   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    2.2717   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    0.2841    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    0.2963   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -2.3107   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -0.5762   -3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -1.3013   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  1
 17 15  1  0
 45 44  1  0
 44 43  1  0
 30 31  1  0
 15 16  1  1
 40 39  1  1
 38 25  1  0
 45 15  1  0
 27 36  1  0
 36 34  1  0
 15 14  1  0
 14 12  1  0
 11 45  1  0
 11 12  1  0
 39 38  1  0
 25 22  1  0
 22 21  1  0
 11  2  1  0
 40 21  1  0
 45 46  1  6
 34 32  1  0
 17 72  1  6
 32 29  1  0
  2  1  1  0
 29 28  1  0
  2  3  1  0
 21 20  1  0
  3  4  1  0
 20 18  1  0
  4  5  1  0
 18 17  1  0
  5  7  1  0
 28 27  1  0
  7  8  1  0
 42 40  1  0
  7  9  1  0
 42 41  1  0
 22 23  1  1
 40 41  1  0
 22 24  1  0
 25 26  1  0
 21 77  1  1
 42 17  1  0
 18 19  1  0
 32 33  1  0
 12 13  1  0
 34 35  1  0
  5  6  1  0
 36 37  1  0
  7 10  1  1
 29 30  1  0
 27 26  1  0
 31 89  1  0
 27 85  1  1
 32 90  1  6
 33 91  1  0
 34 92  1  1
 35 93  1  0
 36 94  1  6
 37 95  1  0
 30 87  1  0
 30 88  1  0
 29 86  1  1
 39 98  1  0
 39 99  1  0
 38 96  1  0
 38 97  1  0
 20 75  1  0
 20 76  1  0
 18 73  1  1
 41100  1  0
 41101  1  0
 44104  1  0
 44105  1  0
 43102  1  0
 43103  1  0
 16 69  1  0
 16 70  1  0
 16 71  1  0
 25 84  1  1
 14 67  1  0
 14 68  1  0
 11 64  1  1
 12 65  1  1
  2 50  1  6
 46106  1  0
 46107  1  0
 46108  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  1
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
  9 62  1  0
 23 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 19 74  1  0
 13 66  1  0
  6 56  1  0
 10 63  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.471  -1.990  -0.997  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.346  -3.030  -0.926  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.821  -4.240  -0.072  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.906  -5.086  -0.762  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.170  -6.408  -0.025  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.717  -6.137   1.279  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.153  -7.371  -0.751  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.567  -7.920  -2.051  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.529  -6.750  -1.009  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.362  -8.495   0.124  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.024  -2.442  -0.338  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.831  -3.461  -0.303  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.954  -4.478  -1.288  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.468  -2.669  -0.551  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.080  -1.200  -0.341  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.075  -0.938   1.208  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.014  -0.146  -1.034  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.491  -0.331  -0.587  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.191  -1.029  -1.630  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.275   0.931  -0.251  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.482   1.876   0.663  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.320   3.115   1.154  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.521   2.642   2.011  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.901   3.933  -0.022  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.415   4.003   2.066  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.129   5.183   2.458  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.017   5.480   3.855  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.662   5.690   4.241  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.526   6.007   5.637  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.032   6.086   5.990  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.605   7.232   5.429  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.276   7.306   5.964  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.195   7.611   7.358  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.745   7.163   5.560  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.416   8.414   5.783  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.853   6.750   4.096  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.237   6.536   3.773  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.136   4.434   1.351  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.332   3.232   0.888  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.152   2.298   0.016  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.104   2.465  -1.482  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.397   1.270  -0.859  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.118   1.347  -1.150  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.976   0.185  -0.635  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.362  -1.177  -0.987  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.368  -1.351  -2.537  0.00  0.00           C+0
HETATM   47  H   UNK     0      -5.425  -2.438  -1.289  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.615  -1.496  -0.030  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.265  -1.227  -1.750  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.157  -3.386  -1.946  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.978  -4.901   0.151  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.190  -3.876   0.894  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.833  -4.505  -0.799  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.592  -5.291  -1.790  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.227  -6.942   0.145  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.018  -5.704   1.799  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.449  -7.144  -2.813  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.591  -8.385  -1.873  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.210  -8.707  -2.464  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.223  -7.501  -1.405  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.979  -6.380  -0.081  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.478  -5.924  -1.725  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.519  -8.095   1.004  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.264  -2.180   0.701  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.800  -3.951   0.678  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.124  -4.986  -1.293  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.255  -3.003   0.135  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.851  -2.842  -1.564  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.196   0.091   1.460  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.056  -1.121   1.656  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.611  -1.590   1.754  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.007  -0.337  -2.113  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.559  -0.991   0.280  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.119  -1.121  -1.356  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.606   1.419  -1.173  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.204   0.615   0.237  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.211   1.299   1.561  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.251   2.079   1.422  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.189   2.002   2.836  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.063   3.489   2.447  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.125   4.281  -0.709  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.618   3.346  -0.605  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.442   4.816   0.335  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.142   3.414   2.954  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.444   4.636   4.413  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.943   5.174   6.219  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.489   5.208   5.595  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.116   6.110   7.075  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.391   7.987   6.007  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.844   8.155   5.420  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.855   8.322   7.500  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.252   6.437   6.207  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.277   8.325   5.325  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.507   7.566   3.450  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.229   6.175   2.863  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.375   5.086   0.503  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.519   5.047   2.018  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.545   3.619   0.362  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.037   2.673   1.756  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.960   2.278  -2.117  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.510   3.287  -1.876  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.240   1.415  -2.239  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.556   2.272  -0.767  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.121   0.284   0.447  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.974   0.296  -1.069  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.951  -2.311  -2.855  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.809  -0.576  -3.064  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.386  -1.301  -2.934  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2   11    1    3   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    7    6   55                                             
CONECT    6    5   56                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7   57   58   59                                             
CONECT    9    7   60   61   62                                             
CONECT   10    7   63                                                       
CONECT   11   45   12    2   64                                             
CONECT   12   14   11   13   65                                             
CONECT   13   12   66                                                       
CONECT   14   15   12   67   68                                             
CONECT   15   17   16   45   14                                             
CONECT   16   15   69   70   71                                             
CONECT   17   15   72   18   42                                             
CONECT   18   20   17   19   73                                             
CONECT   19   18   74                                                       
CONECT   20   21   18   75   76                                             
CONECT   21   22   40   20   77                                             
CONECT   22   25   21   23   24                                             
CONECT   23   22   78   79   80                                             
CONECT   24   22   81   82   83                                             
CONECT   25   38   22   26   84                                             
CONECT   26   25   27                                                       
CONECT   27   36   28   26   85                                             
CONECT   28   29   27                                                       
CONECT   29   32   28   30   86                                             
CONECT   30   31   29   87   88                                             
CONECT   31   30   89                                                       
CONECT   32   34   29   33   90                                             
CONECT   33   32   91                                                       
CONECT   34   36   32   35   92                                             
CONECT   35   34   93                                                       
CONECT   36   27   34   37   94                                             
CONECT   37   36   95                                                       
CONECT   38   25   39   96   97                                             
CONECT   39   40   38   98   99                                             
CONECT   40   39   21   42   41                                             
CONECT   41   42   40  100  101                                             
CONECT   42   43   40   41   17                                             
CONECT   43   42   44  102  103                                             
CONECT   44   45   43  104  105                                             
CONECT   45   44   15   11   46                                             
CONECT   46   45  106  107  108                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   27                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  226    0
END

RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -4.4709   -1.9895   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -3.0300   -0.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8208   -4.2403   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059   -5.0861   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -6.4081   -0.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7168   -6.1374    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527   -7.3706   -0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5674   -7.9205   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289   -6.7500   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -8.4950    0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -2.4422   -0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8311   -3.4614   -0.3026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9537   -4.4782   -1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -2.6694   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.1998   -0.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0745   -0.9380    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -0.1455   -1.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4909   -0.3309   -0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1907   -1.0292   -1.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    0.9306   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    1.8755    0.6634 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3195    3.1145    1.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5213    2.6417    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    3.9329   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    4.0025    2.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1291    5.1827    2.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    5.4803    3.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6624    5.6897    4.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    6.0072    5.6373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0318    6.0864    5.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    7.2325    5.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    7.3062    5.9637 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1950    7.6110    7.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.1635    5.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4164    8.4135    5.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    6.7496    4.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2370    6.5361    3.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    4.4337    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    3.2317    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    2.2979    0.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1039    2.4653   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.2705   -0.8593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1178    1.3466   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    0.1850   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8547    8.3218    7.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₁₀

Average Mass

654.8820 Da

Monoisotopic Mass

654.43430 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,14-dihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H62O10/c1-18(8-9-23(40)32(4,5)44)25-20(39)15-34(7)29-19(38)14-22-31(2,3)24(46-30-28(43)27(42)26(41)21(16-37)45-30)10-11-35(22)17-36(29,35)13-12-33(25,34)6/h18-30,37-44H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23-,24+,25+,26-,27+,28-,29+,30+,33-,34+,35-,36+/m1/s1

InChI Key

HYFTVFLOUMYBDG-JSGFHKGJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tarenna gracilipes	JEOL database	Zhao, Z., et al, Chem. Pharm. Bull. 56, 1153 (2008)
Tarenna gracilipes (HAY.) OHWI	Plant	KNApSAcK

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
16-beta-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
7-alpha-hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
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	1.18	ALOGPS
logP	1.02	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-0.098	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.98 m³·mol⁻¹	ChemAxon
Polarizability	74.67 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

25098827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao, Z., et al. (2008). Zhao, Z., et al, Chem. Pharm. Bull. 56, 1153 (2008). Chem. Pharm. Bull..

Showing NP-Card for tarecilioside A (NP0037520)

MOL for NP0037520 (tarecilioside A)

3D MOL for NP0037520 (tarecilioside A)

3D SDF for NP0037520 (tarecilioside A)

3D-SDF for NP0037520 (tarecilioside A)

PDB for NP0037520 (tarecilioside A)

3D PDB for NP0037520 (tarecilioside A)

SMILES for NP0037520 (tarecilioside A)

INCHI for NP0037520 (tarecilioside A)

Structure for NP0037520 (tarecilioside A)

3D Structure for NP0037520 (tarecilioside A)