NP-MRD: Showing NP-Card for apigenosylide A (NP0034589)

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Record Information

Version

2.0

Created at

2021-06-20 18:16:31 UTC

Updated at

2021-06-30 00:05:05 UTC

NP-MRD ID

NP0034589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

apigenosylide A

Provided By

JEOL Database JEOL Logo

Description

Apigenosylide A belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. apigenosylide A is found in Machilus japonica. apigenosylide A was first documented in 2009 (Lee, S. -S., et al.). Based on a literature review very few articles have been published on Apigenosylide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120163D          

115121  0  0  0  0            999 V2000
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   -2.8279    4.3139    5.7435 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4276    5.4126    3.8627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0606    4.3788    2.7953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8446    5.0449    1.4315 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5924    3.2018   -0.1735 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7179   -6.2190   -3.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202120163D          

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M  END
> <DATABASE_ID>
NP0034589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O1)C1=C(OO[C@@]3(C(=O)O[C@@]([H])(C3=O)C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=C2O[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H54O18/c1-4-5-6-7-8-9-10-11-12-23-27-36-28(24(46)17-25(57-36)21-13-15-22(45)16-14-21)32(49)29(37(27)60-61-43(23)40(53)20(3)56-42(43)54)38-39(34(51)31(48)26(18-44)58-38)59-41-35(52)33(50)30(47)19(2)55-41/h13-17,19-20,23,26,30-31,33-35,38-39,41,44-45,47-52H,4-12,18H2,1-3H3/t19-,20+,23+,26+,30-,31+,33+,34-,35+,38-,39+,41-,43-/m0/s1

> <INCHI_KEY>
XEPGKURRHCDADR-YYYSQNGMSA-N

> <FORMULA>
C43H54O18

> <MOLECULAR_WEIGHT>
858.887

> <EXACT_MASS>
858.331014899

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
87.54859847368728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5'R,9S,10R)-10-decyl-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-5'-methyl-4,10-dihydrospiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.222290967666668

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.72752782547914

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.59205634243491

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826114733837

> <JCHEM_POLAR_SURFACE_AREA>
277.6599999999999

> <JCHEM_REFRACTIVITY>
210.20890000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5'R,9S,10R)-10-decyl-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-5'-methyl-10H-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
   -2.0648    1.4160    6.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8446    5.0449    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0496    1.0557    2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8659   -0.0552    2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1982    0.1591    2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3340   -1.3389    2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -1.5098    2.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.2760    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    0.2027    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    1.6175   -1.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    2.8480   -2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    2.4992   -2.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8037    1.4391   -3.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7607    1.8597   -4.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    3.2239   -4.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8946    4.0186   -5.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    3.6791   -3.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    4.8491   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    1.2324    7.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    2.1852    7.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    0.4948    6.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    0.9732    4.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -2.065   1.416   6.613  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.381   1.823   5.182  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.321   3.027   5.081  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.828   4.314   5.744  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.466   4.848   5.288  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.428   5.413   3.863  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.061   4.379   2.795  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.845   5.045   1.432  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.420   4.050   0.345  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.592   3.202  -0.174  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.231   2.057  -1.166  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.319   1.048  -0.471  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.036   0.945  -0.850  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.911   0.028  -0.229  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.346  -0.156  -0.700  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.966   1.144  -0.681  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.377   1.089  -0.963  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.921   2.517  -0.850  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.626   3.040   0.448  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.622   0.505  -2.356  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.019   0.378  -2.626  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.963  -0.873  -2.461  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.135  -1.357  -3.805  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.469  -0.803  -2.108  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.970  -2.153  -2.164  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.602  -2.238  -2.569  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.925  -3.250  -1.819  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.387  -4.576  -2.099  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.606  -5.527  -1.197  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.194  -4.921  -3.581  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.718  -6.219  -3.882  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.911  -3.883  -4.451  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.609  -4.156  -5.832  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.482  -2.461  -4.092  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.131  -2.274  -4.559  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.403  -0.771   0.809  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.260  -1.656   1.415  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.056  -0.689   1.186  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.497  -1.548   2.243  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.213  -2.332   2.864  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.934  -1.438   2.520  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.662  -0.563   1.813  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.112  -0.401   2.032  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.678   0.883   2.058  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.050   1.056   2.255  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.866  -0.055   2.420  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.198   0.159   2.608  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.334  -1.339   2.388  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.960  -1.510   2.191  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.140   0.276   0.844  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.801   0.203   0.543  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.518   1.617  -1.960  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.766   2.848  -2.185  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.566   2.499  -2.487  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.804   1.439  -3.578  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.273   0.341  -3.681  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.761   1.860  -4.459  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.144   3.224  -4.246  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.895   4.019  -5.511  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.277   3.679  -3.108  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.181   4.849  -2.757  0.00  0.00           O+0
HETATM   62  H   UNK     0      -2.982   1.232   7.181  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.484   2.185   7.130  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.473   0.495   6.618  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.857   0.973   4.681  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.448   2.017   4.644  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.282   2.757   5.539  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.545   3.222   4.028  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.785   4.156   6.828  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.585   5.093   5.590  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.680   4.100   5.433  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.217   5.675   5.966  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.667   6.204   3.842  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.381   5.893   3.614  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.142   3.857   3.091  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.847   3.626   2.717  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.053   5.798   1.531  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.752   5.577   1.121  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.381   3.415   0.738  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.008   4.625  -0.482  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.331   3.864  -0.641  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.115   2.769   0.685  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.171   1.545  -1.417  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.887  -0.780   0.021  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.861   0.480  -0.187  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.004   2.552  -0.996  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.442   3.179  -1.580  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.686   2.825   0.606  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.203   1.165  -3.126  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.078  -0.152  -3.447  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.484  -1.593  -1.817  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.786  -2.269  -3.803  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.980  -0.200  -2.884  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.070  -1.322  -2.323  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.446  -4.658  -1.823  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.468  -5.471  -1.407  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.935  -6.563  -1.322  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.735  -5.246  -0.146  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.127  -4.939  -3.835  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.749  -6.263  -4.859  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.996  -3.997  -4.340  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.752  -3.708  -5.992  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.103  -1.748  -4.645  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.128  -1.361  -4.300  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.766  -2.165   2.098  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.334  -2.076   3.297  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.053   1.765   1.938  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.478   2.054   2.284  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.640  -0.698   2.726  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.966  -2.213   2.508  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.563  -2.522   2.152  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.196   3.247  -3.945  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.178   5.068  -5.384  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.837   3.984  -5.796  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.463   3.598  -6.347  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    3    1   65   66                                             
CONECT    3    4    2   67   68                                             
CONECT    4    5    3   69   70                                             
CONECT    5    6    4   71   72                                             
CONECT    6    7    5   73   74                                             
CONECT    7    8    6   75   76                                             
CONECT    8    9    7   77   78                                             
CONECT    9   10    8   79   80                                             
CONECT   10   11    9   81   82                                             
CONECT   11   12   54   10   83                                             
CONECT   12   13   11   51                                                  
CONECT   13   12   52   14                                                  
CONECT   14   13   36   15                                                  
CONECT   15   24   16   14   84                                             
CONECT   16   17   15                                                       
CONECT   17   20   16   18   85                                             
CONECT   18   19   17   86   87                                             
CONECT   19   18   88                                                       
CONECT   20   22   17   21   89                                             
CONECT   21   20   90                                                       
CONECT   22   24   20   23   91                                             
CONECT   23   22   92                                                       
CONECT   24   15   22   25   93                                             
CONECT   25   26   24                                                       
CONECT   26   25   34   27   94                                             
CONECT   27   28   26                                                       
CONECT   28   29   27   30   95                                             
CONECT   29   28   96   97   98                                             
CONECT   30   28   32   31   99                                             
CONECT   31   30  100                                                       
CONECT   32   33   30   34  101                                             
CONECT   33   32  102                                                       
CONECT   34   35   32   26  103                                             
CONECT   35   34  104                                                       
CONECT   36   37   14   38                                                  
CONECT   37   36  105                                                       
CONECT   38   51   39   36                                                  
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   42  106                                                  
CONECT   42   41   50   43                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43   45  107                                                  
CONECT   45   44   46  108                                                  
CONECT   46   45   48   47                                                  
CONECT   47   46  109                                                       
CONECT   48   46   49  110                                                  
CONECT   49   48   43  111                                                  
CONECT   50   51   42                                                       
CONECT   51   38   50   12                                                  
CONECT   52   13   53                                                       
CONECT   53   54   52                                                       
CONECT   54   60   11   53   55                                             
CONECT   55   57   54   56                                                  
CONECT   56   55                                                            
CONECT   57   58   55                                                       
CONECT   58   60   57   59  112                                             
CONECT   59   58  113  114  115                                             
CONECT   60   54   58   61                                                  
CONECT   61   60                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80    9                                                            
CONECT   81   10                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   15                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   26                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   37                                                            
CONECT  106   41                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   58                                                            
CONECT  113   59                                                            
CONECT  114   59                                                            
CONECT  115   59                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  242    0
END

RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₄O₁₈

Average Mass

858.8870 Da

Monoisotopic Mass

858.33101 Da

IUPAC Name

(5'R,9S,10R)-10-decyl-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-5'-methyl-4,10-dihydrospiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione

Traditional Name

(5'R,9S,10R)-10-decyl-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-5'-methyl-10H-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O1)C1=C(OO[C@@]3(C(=O)O[C@@]([H])(C3=O)C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=C2O[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C43H54O18/c1-4-5-6-7-8-9-10-11-12-23-27-36-28(24(46)17-25(57-36)21-13-15-22(45)16-14-21)32(49)29(37(27)60-61-43(23)40(53)20(3)56-42(43)54)38-39(34(51)31(48)26(18-44)58-38)59-41-35(52)33(50)30(47)19(2)55-41/h13-17,19-20,23,26,30-31,33-35,38-39,41,44-45,47-52H,4-12,18H2,1-3H3/t19-,20+,23+,26+,30-,31+,33+,34-,35+,38-,39+,41-,43-/m0/s1

InChI Key

XEPGKURRHCDADR-YYYSQNGMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Machilus japonica	JEOL database	Lee, S. -S., et al, J. Nat. Prod. 72, 1249 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
C-glycosyl compound
O-glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Gamma butyrolactone
3-furanone
Pyran
Oxane
Ortho-dioxin
Benzenoid
Heteroaromatic compound
Oxolane
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Lactone
Ketone
Polyol
Ether
Acetal
Dialkyl ether
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Organooxygen compound
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.09	ALOGPS
logP	4.22	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	277.66 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	210.21 m³·mol⁻¹	ChemAxon
Polarizability	87.55 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

24613172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44479683

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, S. -S., et al. (2009). Lee, S. -S., et al, J. Nat. Prod. 72, 1249 (2009). J. Nat. Prod..

Showing NP-Card for apigenosylide A (NP0034589)

MOL for NP0034589 (apigenosylide A)

3D MOL for NP0034589 (apigenosylide A)

3D SDF for NP0034589 (apigenosylide A)

3D-SDF for NP0034589 (apigenosylide A)

PDB for NP0034589 (apigenosylide A)

3D PDB for NP0034589 (apigenosylide A)

SMILES for NP0034589 (apigenosylide A)

INCHI for NP0034589 (apigenosylide A)

Structure for NP0034589 (apigenosylide A)

3D Structure for NP0034589 (apigenosylide A)