NP-MRD: Showing NP-Card for velutinoside I (NP0030881)

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Record Information

Version

2.0

Created at

2021-06-19 22:07:12 UTC

Updated at

2021-06-29 23:59:08 UTC

NP-MRD ID

NP0030881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

velutinoside I

Provided By

JEOL Database JEOL Logo

Description

velutinoside I is found in Marrubium velutinum. velutinoside I was first documented in 2003 (Karioti, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100073D          

118123  0  0  0  0            999 V2000
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M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202100073D          

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M  END
> <DATABASE_ID>
NP0030881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O24/c1-15-26(48)30(52)36(64-38-31(53)27(49)22(46)13-57-38)40(59-15)63-35-33(55)39(56-9-8-17-3-6-19(43)21(45)11-17)61-24(14-58-37-32(54)29(51)28(50)23(12-41)60-37)34(35)62-25(47)7-4-16-2-5-18(42)20(44)10-16/h2-7,10-11,15,22-24,26-46,48-55H,8-9,12-14H2,1H3/b7-4+/t15-,22-,23+,24+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39+,40-/m0/s1

> <INCHI_KEY>
SZACDOIDSPMWRE-PTHQXSFVSA-N

> <FORMULA>
C40H54O24

> <MOLECULAR_WEIGHT>
918.848

> <EXACT_MASS>
918.300502619

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
88.41504354549194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-2.0919109889999983

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.64262509557345

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010033979277338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833958370305115

> <JCHEM_POLAR_SURFACE_AREA>
383.36000000000007

> <JCHEM_REFRACTIVITY>
207.26720000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
   -2.8713   -0.1014   -6.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.4015   -5.7541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1494   -1.1211   -4.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -1.1292   -4.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2784   -0.7084   -3.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    0.6031   -2.6630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1377    1.7332   -3.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1013    1.9974   -4.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    3.0318   -2.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5409    3.0583   -2.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    4.3674   -1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    4.3889   -1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    3.5420   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    4.0257    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.2101    1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    1.9044    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    1.0378    2.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    1.4311    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457    0.1485    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    2.2413   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    3.2059   -1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    2.1167   -0.6890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0305    2.4842    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    3.6200    1.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    3.7210    2.6264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9596    3.7238    2.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    3.7124    4.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4893    2.2671    4.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    1.6921    3.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    4.4471    5.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8799    3.5701    5.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    5.5846    4.3655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3760    6.2867    5.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    5.0429    3.0993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9889    6.0718    2.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854    0.7890   -1.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6788   -0.2806   -0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -1.3244   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.3946   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -2.4154    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -2.4574    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -3.5652    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -4.0015    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -5.0382    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -5.6297    2.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -6.6461    3.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -5.1915    3.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -5.7722    4.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716   -4.1645    2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -2.5819   -4.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1470   -2.6414   -5.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -2.1392   -4.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3229   -0.7549   -4.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -0.1560   -3.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -0.8339   -3.5692 C   0  0  2  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      -2.871  -0.101  -6.522  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.656  -1.401  -5.754  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.149  -1.121  -4.438  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.726  -1.129  -4.371  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.278  -0.708  -3.082  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.692   0.603  -2.663  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.138   1.733  -3.551  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.101   1.997  -4.590  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.160   3.032  -2.752  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.541   3.058  -2.384  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.967   4.367  -1.986  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.487   4.389  -1.800  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.938   3.542  -0.634  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.843   4.026   0.680  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.185   3.210   1.760  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.597   1.904   1.526  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.845   1.038   2.555  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.731   1.431   0.225  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.146   0.149   0.002  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.412   2.241  -0.854  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.689   3.206  -1.622  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.730   2.117  -0.689  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.031   2.484   0.631  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.677   3.620   1.217  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.435   3.721   2.626  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.960   3.724   2.920  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.244   3.712   4.341  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.489   2.267   4.791  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.531   1.692   3.991  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.187   4.447   5.189  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.880   3.570   5.579  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.410   5.585   4.365  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.376   6.287   5.163  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.087   5.043   3.099  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.989   6.072   2.091  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.185   0.789  -1.229  0.00  0.00           C+0
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HETATM   38  C   UNK     0       0.162  -1.324  -0.187  0.00  0.00           C+0
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HETATM   42  C   UNK     0      -2.457  -3.565   1.542  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.724  -4.002   1.117  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.389  -5.038   1.782  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.786  -5.630   2.884  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.382  -6.646   3.577  0.00  0.00           O+0
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HETATM   49  C   UNK     0      -1.872  -4.165   2.665  0.00  0.00           C+0
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HETATM   51  O   UNK     0       1.147  -2.641  -5.081  0.00  0.00           O+0
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HETATM   61  C   UNK     0      -1.105  -3.349  -5.562  0.00  0.00           C+0
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HETATM   64  O   UNK     0      -2.565  -3.124  -7.485  0.00  0.00           O+0
HETATM   65  H   UNK     0      -3.367  -0.286  -7.480  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.921   0.406  -6.718  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.486   0.591  -5.936  0.00  0.00           H+0
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HETATM   71  H   UNK     0       0.772   1.404  -4.062  0.00  0.00           H+0
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HETATM   73  H   UNK     0      -0.033   3.881  -3.418  0.00  0.00           H+0
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HETATM   75  H   UNK     0       1.452   4.660  -1.064  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.976   4.035  -2.716  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.825   5.420  -1.641  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.483   5.035   0.870  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.104   3.598   2.770  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.329   1.343   3.333  0.00  0.00           H+0
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HETATM   82  H   UNK     0       4.512   1.857  -1.862  0.00  0.00           H+0
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HETATM   88  H   UNK     0       1.800   2.226   5.839  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.603   1.640   4.657  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.205   1.787   3.071  0.00  0.00           H+0
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HETATM   92  H   UNK     0      -1.532   4.149   6.028  0.00  0.00           H+0
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HETATM  101  H   UNK     0      -5.362  -5.361   1.426  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.230  -6.850   3.146  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.597  -6.456   4.695  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.908  -3.839   3.044  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.223  -3.134  -3.627  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.745  -2.280  -3.118  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.349   0.894  -3.810  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.845  -0.190  -2.500  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.302  -0.412  -2.818  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.902  -1.292  -4.973  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.203  -2.563  -2.326  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.335  -2.736  -2.880  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.768  -2.882  -5.351  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.149  -4.701  -4.036  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.884  -3.892  -5.012  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.576  -4.131  -6.142  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.008  -1.865  -7.124  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.030  -3.918  -7.692  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    3   63    1   68                                             
CONECT    3    4    2                                                       
CONECT    4   50    3    5   69                                             
CONECT    5    6    4                                                       
CONECT    6    7   36    5   70                                             
CONECT    7    9    6    8   71                                             
CONECT    8    7   72                                                       
CONECT    9    7   21   10   73                                             
CONECT   10   11    9                                                       
CONECT   11   12   10   74   75                                             
CONECT   12   13   11   76   77                                             
CONECT   13   12   14   20                                                  
CONECT   14   13   15   78                                                  
CONECT   15   14   16   79                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   80                                                       
CONECT   18   16   20   19                                                  
CONECT   19   18   81                                                       
CONECT   20   18   13   82                                                  
CONECT   21   22    9                                                       
CONECT   22   36   21   23   83                                             
CONECT   23   24   22   84   85                                             
CONECT   24   23   25                                                       
CONECT   25   34   26   24   86                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   87                                             
CONECT   28   29   27   88   89                                             
CONECT   29   28   90                                                       
CONECT   30   32   27   31   91                                             
CONECT   31   30   92                                                       
CONECT   32   34   30   33   93                                             
CONECT   33   32   94                                                       
CONECT   34   25   32   35   95                                             
CONECT   35   34   96                                                       
CONECT   36    6   22   37   97                                             
CONECT   37   36   38                                                       
CONECT   38   40   39   37                                                  
CONECT   39   38                                                            
CONECT   40   41   38   98                                                  
CONECT   41   40   42   99                                                  
CONECT   42   41   49   43                                                  
CONECT   43   44   42  100                                                  
CONECT   44   43   45  101                                                  
CONECT   45   46   44   47                                                  
CONECT   46   45  102                                                       
CONECT   47   49   48   45                                                  
CONECT   48   47  103                                                       
CONECT   49   47   42  104                                                  
CONECT   50   61    4   51  105                                             
CONECT   51   52   50                                                       
CONECT   52   59   53   51  106                                             
CONECT   53   54   52                                                       
CONECT   54   55   53  107  108                                             
CONECT   55   57   54   56  109                                             
CONECT   56   55  110                                                       
CONECT   57   59   55   58  111                                             
CONECT   58   57  112                                                       
CONECT   59   52   57   60  113                                             
CONECT   60   59  114                                                       
CONECT   61   62   63   50  115                                             
CONECT   62   61  116                                                       
CONECT   63   61    2   64  117                                             
CONECT   64   63  118                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    4                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   17                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   25                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   46                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   52                                                            
CONECT  107   54                                                            
CONECT  108   54                                                            
CONECT  109   55                                                            
CONECT  110   56                                                            
CONECT  111   57                                                            
CONECT  112   58                                                            
CONECT  113   59                                                            
CONECT  114   60                                                            
CONECT  115   61                                                            
CONECT  116   62                                                            
CONECT  117   63                                                            
CONECT  118   64                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  246    0
END

RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
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  9 73  1  6
 36 97  1  6
  6 70  1  1
  7 71  1  6
  8 72  1  0
 22 83  1  1
 25 86  1  1
 30 91  1  1
 31 92  1  0
 32 93  1  6
 33 94  1  0
 34 95  1  1
 35 96  1  0
 28 88  1  0
 28 89  1  0
 27 87  1  6
 29 90  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₂₄

Average Mass

918.8480 Da

Monoisotopic Mass

918.30050 Da

IUPAC Name

(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C40H54O24/c1-15-26(48)30(52)36(64-38-31(53)27(49)22(46)13-57-38)40(59-15)63-35-33(55)39(56-9-8-17-3-6-19(43)21(45)11-17)61-24(14-58-37-32(54)29(51)28(50)23(12-41)60-37)34(35)62-25(47)7-4-16-2-5-18(42)20(44)10-16/h2-7,10-11,15,22-24,26-46,48-55H,8-9,12-14H2,1H3/b7-4+/t15-,22-,23+,24+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39+,40-/m0/s1

InChI Key

SZACDOIDSPMWRE-PTHQXSFVSA-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
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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
Marrubium velutinum	JEOL database	Karioti, A., et al, Phytochemistry 64, 655 (2003)

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	-0.23	ALOGPS
logP	-2.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	383.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	207.27 m³·mol⁻¹	ChemAxon
Polarizability	88.42 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

Not Available

References

General References

Karioti, A., et al. (2003). Karioti, A., et al, Phytochemistry 64, 655 (2003). Phytochem..

Showing NP-Card for velutinoside I (NP0030881)

MOL for NP0030881 (velutinoside I)

3D MOL for NP0030881 (velutinoside I)

3D SDF for NP0030881 (velutinoside I)

3D-SDF for NP0030881 (velutinoside I)

PDB for NP0030881 (velutinoside I)

3D PDB for NP0030881 (velutinoside I)

SMILES for NP0030881 (velutinoside I)

INCHI for NP0030881 (velutinoside I)

Structure for NP0030881 (velutinoside I)

3D Structure for NP0030881 (velutinoside I)