NP-MRD: Showing NP-Card for toxicarioside N (NP0042103)

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Record Information

Version

2.0

Created at

2021-06-20 23:50:50 UTC

Updated at

2021-06-30 00:17:00 UTC

NP-MRD ID

NP0042103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

toxicarioside N

Provided By

JEOL Database JEOL Logo

Description

toxicarioside N is found in Antiaris toxicaria. toxicarioside N was first documented in 2018 (PMID: 29992400). Based on a literature review very few articles have been published on Toxicarioside N (PMID: 28940036).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101503D          

104110  0  0  0  0            999 V2000
    1.9780    4.2694   -4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    3.7983   -2.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2501    3.3840   -1.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    3.2671   -0.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6984    2.6363    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    1.4081   -0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2186    0.9308    0.8296 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4663    0.4277    2.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4891   -0.7541    1.7679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7444   -1.0752    3.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8916   -0.0133    3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -2.0449    1.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3059   -2.5696    2.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0855   -3.7674    1.7533 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1831   -4.9593    1.3252 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6108   -5.6115    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7159  -10.6384    1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3304   -3.1965    0.8174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3220   -2.6989   -0.2363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5753   -1.4467    0.2029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4932   -0.2911    0.6369 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6105    0.7451    1.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4575    4.6834   -0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4202    4.6605    0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    5.6498   -1.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0223   -4.9036    3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -5.9848    3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7262   -8.0913    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -8.0717   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5679   -5.3009   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5764   -3.4754   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101503D          

104110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0042103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])O[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])C(=O)OC7([H])[H])C([H])([H])C([H])([H])[C@]6(O[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(O[H])C3([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1

> <INCHI_KEY>
PHMHHZLBZSMXTG-JDPHEAGRSA-N

> <FORMULA>
C35H54O15

> <MOLECULAR_WEIGHT>
714.802

> <EXACT_MASS>
714.346271039

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.40433093312228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.9402716653333323

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.939905540308935

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182628625558157

> <JCHEM_PKA_STRONGEST_BASIC>
0.24213160687295876

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
170.1827

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    1.9780    4.2694   -4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    3.7983   -2.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2501    3.3840   -1.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    3.2671   -0.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6984    2.6363    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    1.4081   -0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2186    0.9308    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    0.4277    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.7541    1.7679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7444   -1.0752    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.0133    3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0855   -3.7674    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
 40 94  1  6
 45 99  1  1
 46100  1  0
 47101  1  6
 48102  1  0
 49103  1  1
 50104  1  0
 43 96  1  0
 43 97  1  0
 42 95  1  6
 44 98  1  0
 37 92  1  0
  4 55  1  6
 38 93  1  6
 36 91  1  6
 34 89  1  1
 35 90  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  6
 30 84  1  0
 30 85  1  0
 29 82  1  0
 29 83  1  0
 14 67  1  0
 14 68  1  0
  8 59  1  0
  8 60  1  0
  7 57  1  0
  7 58  1  0
 33 87  1  0
 33 88  1  0
  6 56  1  6
 10 61  1  0
 10 62  1  0
 25 78  1  0
 25 79  1  0
 16 69  1  0
 16 70  1  0
 16 71  1  0
 13 65  1  0
 13 66  1  0
 17 72  1  1
 24 76  1  0
 24 77  1  0
 23 74  1  0
 23 75  1  0
 19 73  1  0
 32 86  1  0
 27 80  1  0
 11 63  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.978   4.269  -4.148  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.239   3.798  -2.901  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.250   3.384  -1.966  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.743   3.267  -0.633  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.698   2.636   0.225  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.249   1.408  -0.254  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.219   0.931   0.830  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.466   0.428   2.063  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.489  -0.754   1.768  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.744  -1.075   3.105  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.892  -0.013   3.527  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.276  -2.045   1.271  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.306  -2.570   2.289  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.085  -3.767   1.753  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.183  -4.959   1.325  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.611  -5.612   2.600  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.051  -5.941   0.458  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.841  -7.427   0.604  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.740  -8.281   1.097  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.161  -9.620   1.018  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.716 -10.638   1.386  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.925  -9.537   0.462  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.623  -8.166   0.185  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.863  -5.469  -1.003  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -4.309  -0.981  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.090  -4.469   0.336  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.137  -5.523   0.149  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.330  -3.196   0.817  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.322  -2.699  -0.236  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.575  -1.447   0.203  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.493  -0.291   0.637  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.611   0.745   1.079  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.237   0.297  -0.591  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.458   4.683  -0.075  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.420   4.660   0.926  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.068   5.650  -1.210  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.326   6.748  -0.652  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.319   4.910  -2.338  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.845   4.264  -1.787  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.082   4.885  -2.138  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.085   6.253  -1.742  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.313   6.919  -2.105  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.175   8.403  -1.746  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.145   8.987  -2.547  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.497   6.272  -1.374  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.735   6.870  -1.761  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.542   4.774  -1.692  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.579   4.162  -0.910  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.194   4.119  -1.400  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.247   2.743  -1.804  0.00  0.00           O+0
HETATM   51  H   UNK     0       2.630   3.475  -4.529  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.279   4.555  -4.941  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.624   5.125  -3.924  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.647   2.912  -3.160  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.827   2.667  -0.624  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.838   1.635  -1.151  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.865   1.762   1.137  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.878   0.151   0.434  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.191   0.150   2.836  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.910   1.274   2.485  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.107  -1.957   3.010  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.447  -1.271   3.922  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.451   0.667   3.948  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.852  -1.753   0.386  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.822  -2.844   3.231  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.035  -1.789   2.530  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.702  -3.424   0.912  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.798  -4.100   2.520  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.022  -4.904   3.191  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.417  -5.985   3.242  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.945  -6.450   2.386  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.107  -5.765   0.713  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.726  -8.091   1.480  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.415  -8.072  -0.884  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.734  -7.900   0.757  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.816  -5.133  -1.428  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.497  -6.264  -1.662  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.214  -4.363  -1.862  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.410  -3.362  -1.030  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.568  -5.301  -0.608  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.733  -3.512   1.683  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.829  -2.504  -1.187  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.576  -3.475  -0.442  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.082  -1.113  -0.611  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.110  -1.703   1.021  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.353   0.554   2.006  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.500   0.680  -1.306  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.785  -0.493  -1.117  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.344   5.080   0.435  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.126   5.592   0.982  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.981   6.082  -1.636  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.558   6.753  -1.080  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.011   5.600  -3.133  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.205   4.797  -3.226  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.438   6.844  -3.194  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.102   8.951  -1.937  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.887   8.523  -0.697  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.027   9.900  -2.231  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.395   6.408  -0.289  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.428   6.283  -1.394  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.829   4.615  -2.739  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.436   3.198  -1.004  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.009   4.120  -0.318  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.367   2.378  -1.577  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2   38    3    1   54                                             
CONECT    3    2    4                                                       
CONECT    4   34    3    5   55                                             
CONECT    5    6    4                                                       
CONECT    6    5   33    7   56                                             
CONECT    7    8    6   57   58                                             
CONECT    8    9    7   59   60                                             
CONECT    9    8   31   10   12                                             
CONECT   10    9   11   61   62                                             
CONECT   11   10   63                                                       
CONECT   12   28    9   13   64                                             
CONECT   13   14   12   65   66                                             
CONECT   14   15   13   67   68                                             
CONECT   15   14   26   17   16                                             
CONECT   16   15   69   70   71                                             
CONECT   17   15   24   18   72                                             
CONECT   18   17   23   19                                                  
CONECT   19   20   18   73                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   20                                                       
CONECT   23   18   22   74   75                                             
CONECT   24   25   17   76   77                                             
CONECT   25   26   24   78   79                                             
CONECT   26   28   15   25   27                                             
CONECT   27   26   80                                                       
CONECT   28   29   12   26   81                                             
CONECT   29   30   28   82   83                                             
CONECT   30   29   31   84   85                                             
CONECT   31   33    9   30   32                                             
CONECT   32   31   86                                                       
CONECT   33   31    6   87   88                                             
CONECT   34    4   36   35   89                                             
CONECT   35   34   90                                                       
CONECT   36   34   38   37   91                                             
CONECT   37   36   92                                                       
CONECT   38   36    2   39   93                                             
CONECT   39   38   40                                                       
CONECT   40   41   49   39   94                                             
CONECT   41   42   40                                                       
CONECT   42   45   41   43   95                                             
CONECT   43   44   42   96   97                                             
CONECT   44   43   98                                                       
CONECT   45   42   46   47   99                                             
CONECT   46   45  100                                                       
CONECT   47   48   49   45  101                                             
CONECT   48   47  102                                                       
CONECT   49   50   40   47  103                                             
CONECT   50   49  104                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   19                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  220    0
END

RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    1.9780    4.2694   -4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    3.7983   -2.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2501    3.3840   -1.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    3.2671   -0.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6984    2.6363    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    1.4081   -0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2186    0.9308    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    0.4277    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.7541    1.7679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7444   -1.0752    3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.0133    3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -2.0449    1.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3059   -2.5696    2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -3.7674    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -4.9593    1.3252 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6108   -5.6115    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -5.9410    0.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8412   -7.4274    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399   -8.2815    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -9.6196    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159  -10.6384    1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -9.5374    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -8.1662    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -5.4691   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -4.3095   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -4.4687    0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1372   -5.5233    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -3.1965    0.8174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3220   -2.6989   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -1.4467    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.2911    0.6369 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6105    0.7451    1.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372    0.2968   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    4.6834   -0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4202    4.6605    0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    5.6498   -1.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3258    6.7478   -0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    4.9102   -2.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8451    4.2636   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    4.8854   -2.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0849    6.2535   -1.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    6.9189   -2.1050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1754    8.4029   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    8.9873   -2.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965    6.2720   -1.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7346    6.8700   -1.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    4.7745   -1.6919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5793    4.1624   -0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    4.1193   -1.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2471    2.7430   -1.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    3.4752   -4.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6241    5.1251   -3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4100   -3.3625   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -5.3009   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -3.5119    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -2.5038   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -3.4754   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4999    0.6802   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -0.4928   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    5.0795    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    5.5916    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    6.0818   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    6.7534   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    5.6002   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    4.7972   -3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    6.8442   -3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    8.9513   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    8.5225   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    9.9000   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    6.4084   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280    6.2827   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4355    3.1983   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088    4.1196   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    2.3782   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
Strophanthidol-3-O-beta-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-allopyranosid	MeSH

Chemical Formula

C₃₅H₅₄O₁₅

Average Mass

714.8020 Da

Monoisotopic Mass

714.34627 Da

IUPAC Name

4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])O[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])C(=O)OC7([H])[H])C([H])([H])C([H])([H])[C@]6(O[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(O[H])C3([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1

InChI Key

PHMHHZLBZSMXTG-JDPHEAGRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Antiaris toxicaria	JEOL database	Zuo, W.-J., et al, Phytochem. Lett. 6, 1 (2013)

Chemical Taxonomy

Classification

Not classified

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	-1.4	ALOGPS
logP	-1.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.18 m³·mol⁻¹	ChemAxon
Polarizability	74.4 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

102202083

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao HG, Zhou SL, Lin YY, Wang H, Dai HF, Huang FY: Autophagy plays a protective role against apoptosis induced by toxicarioside N via the Akt/mTOR pathway in human gastric cancer SGC-7901 cells. Arch Pharm Res. 2018 Oct;41(10):986-994. doi: 10.1007/s12272-018-1049-8. Epub 2018 Jul 10. [PubMed:29992400 ]
Zhao HG, Zhou SL, Lin YY, Dai HF, Huang FY: Toxicarioside N induces apoptosis in human gastric cancer SGC-7901 cell by activating the p38MAPK pathway. Arch Pharm Res. 2018 Jan;41(1):71-78. doi: 10.1007/s12272-017-0956-4. Epub 2017 Sep 22. [PubMed:28940036 ]
Zuo, W.-J., et al. (2013). Zuo, W.-J., et al, Phytochem. Lett. 6, 1 (2013) . Phytochem..

Showing NP-Card for toxicarioside N (NP0042103)

MOL for NP0042103 (toxicarioside N)

3D MOL for NP0042103 (toxicarioside N)

3D SDF for NP0042103 (toxicarioside N)

3D-SDF for NP0042103 (toxicarioside N)

PDB for NP0042103 (toxicarioside N)

3D PDB for NP0042103 (toxicarioside N)

SMILES for NP0042103 (toxicarioside N)

INCHI for NP0042103 (toxicarioside N)

Structure for NP0042103 (toxicarioside N)

3D Structure for NP0042103 (toxicarioside N)