NP-MRD: Showing NP-Card for cichorioside K (NP0037571)

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Record Information

Version

2.0

Created at

2021-06-20 20:27:55 UTC

Updated at

2021-06-30 00:09:50 UTC

NP-MRD ID

NP0037571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cichorioside K

Provided By

JEOL Database JEOL Logo

Description

cichorioside K is found in Cichorium endivia. cichorioside K was first documented in 2008 (Warashina,T.,et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122273D          

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M  END

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  Mrv1652306202122273D          

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    2.9407    1.4888   -4.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    1.4621   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    2.6173   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    1.3279    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    2.6725    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -0.5376    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -2.8289    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650   -3.2270    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -4.4803    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -1.9664    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -3.0515    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -4.6260    5.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -2.4160    5.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.8959    6.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.5484    4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    0.9703    5.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    0.8930    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -0.2819   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -1.5226   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -2.0317   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -2.8499   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
  6  5  1  0  0  0  0
 15 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
 28 27  1  0  0  0  0
 19 20  1  0  0  0  0
 27 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25  7  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 25 11  2  0  0  0  0
 14 23  1  0  0  0  0
  2  1  2  3  0  0  0
 23 21  1  0  0  0  0
  6 39  1  1  0  0  0
 21 19  1  0  0  0  0
 11 12  1  0  0  0  0
  5  4  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
  4  3  1  0  0  0  0
  7 31  1  0  0  0  0
  3  2  1  0  0  0  0
  5 38  1  6  0  0  0
  2  6  1  0  0  0  0
 28 29  1  6  0  0  0
 19 16  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 16 17  1  0  0  0  0
 14 13  1  0  0  0  0
 14 42  1  1  0  0  0
 19 47  1  6  0  0  0
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 21 49  1  1  0  0  0
 22 50  1  0  0  0  0
 23 51  1  6  0  0  0
 24 52  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 16 43  1  1  0  0  0
 18 46  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 27 54  1  0  0  0  0
 26 53  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])C2=C3C([H])=C([H])[C@]4(O[C@]3(OC2=O)[C@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]42[H])C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O10/c1-9-2-3-12-14(9)21-11(4-5-20(12,8-23)31-21)10(18(27)30-21)7-28-19-17(26)16(25)15(24)13(6-22)29-19/h4-5,12-17,19,22-26H,1-3,6-8H2/t12-,13-,14+,15-,16+,17-,19-,20-,21-/m0/s1

> <INCHI_KEY>
SNIHMWOCIZLGDD-WHJASISOSA-N

> <FORMULA>
C21H26O10

> <MOLECULAR_WEIGHT>
438.429

> <EXACT_MASS>
438.152597037

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52301089251908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,8R,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0^{1,5}.0^{9,13}]tetradeca-4,6-dien-3-one

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.3628061296666663

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.170759985080188

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20701819622917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553722092

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
103.31160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8R,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0^{1,5}.0^{9,13}]tetradeca-4,6-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
   -0.3635    2.5769   -3.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.6636   -3.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.6269   -4.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.6374   -4.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.8575   -2.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4984    1.6051   -2.3141 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9771    0.6892   -1.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4172    0.7993   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    1.2853    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.6187    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    1.3231    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.5932    2.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    0.9625    3.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -0.4138    3.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7327   -1.2446    2.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -2.6487    2.7037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0016   -3.4033    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -2.9443    0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -3.1095    3.9267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0574   -4.4692    4.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -2.2273    5.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8924   -2.5936    6.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.7556    4.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8450    0.0426    5.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    0.9533    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.6477    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.0090   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.3938   -1.9239 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3691   -1.6809   -2.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -2.7504   -1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.6229   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    2.5838   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    3.3305   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    0.8714   -5.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -0.3480   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -0.2572   -4.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    1.4888   -4.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    1.4621   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    2.6173   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    1.3279    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    2.6725    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -0.5376    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -2.8289    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650   -3.2270    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -4.4803    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -1.9664    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -3.0515    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -4.6260    5.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -2.4160    5.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.8959    6.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.5484    4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    0.9703    5.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    0.8930    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -0.2819   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -1.5226   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -2.0317   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -2.8499   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
  6  5  1  0
 15 14  1  0
  5 28  1  0
  6  7  1  0
 28 27  1  0
 19 20  1  0
 27 26  2  0
 25 26  1  0
 25  7  1  0
 21 22  1  0
 23 24  1  0
 17 18  1  0
  7  8  1  1
  8  9  1  0
  9 11  1  0
 25 11  2  0
 14 23  1  0
  2  1  2  3
 23 21  1  0
  6 39  1  1
 21 19  1  0
 11 12  1  0
  5  4  1  0
  9 10  2  0
 12 13  1  0
  4  3  1  0
  7 31  1  0
  3  2  1  0
  5 38  1  6
  2  6  1  0
 28 29  1  6
 19 16  1  0
 29 30  1  0
 28 31  1  0
 16 17  1  0
 14 13  1  0
 14 42  1  1
 19 47  1  6
 20 48  1  0
 21 49  1  1
 22 50  1  0
 23 51  1  6
 24 52  1  0
 17 44  1  0
 17 45  1  0
 16 43  1  1
 18 46  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
 27 54  1  0
 26 53  1  0
  1 32  1  0
  1 33  1  0
 12 40  1  0
 12 41  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.364   2.577  -3.735  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.594   1.664  -3.530  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.013   0.627  -4.524  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.517   0.637  -4.332  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.756   0.858  -2.831  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.498   1.605  -2.314  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.977   0.689  -1.180  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.417   0.799  -0.971  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.629   1.285   0.279  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.712   1.619   0.728  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.629   1.323   1.039  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.589   1.593   2.497  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.638   0.963   3.234  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.367  -0.414   3.547  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.733  -1.245   2.451  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.545  -2.649   2.704  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.002  -3.403   1.447  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.287  -2.944   0.296  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.350  -3.110   3.927  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.057  -4.469   4.252  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.030  -2.227   5.133  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.892  -2.594   6.222  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.218  -0.756   4.782  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.845   0.043   5.917  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.564   0.953   0.168  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.958   0.648   0.354  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.575  -0.009  -0.645  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.818  -0.394  -1.924  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.369  -1.681  -2.559  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.444  -2.750  -1.613  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.431  -0.623  -1.543  0.00  0.00           O+0
HETATM   32  H   UNK     0      -0.950   2.584  -4.649  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.601   3.330  -2.990  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.734   0.871  -5.553  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.589  -0.348  -4.261  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.996  -0.257  -4.737  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.941   1.489  -4.884  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.666   1.462  -2.716  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.730   2.617  -1.962  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.379   1.328   2.939  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.708   2.672   2.644  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.302  -0.538   3.783  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.471  -2.829   2.845  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.065  -3.227   1.254  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.836  -4.480   1.541  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.298  -1.966   0.343  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.426  -3.051   3.717  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.484  -4.626   5.119  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.009  -2.416   5.488  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.763  -1.896   6.897  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.279  -0.548   4.591  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.916   0.970   5.616  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.465   0.893   1.281  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.623  -0.282  -0.563  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.375  -1.523  -2.960  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.718  -2.032  -3.366  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.547  -2.850  -1.223  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    1    3    6                                                  
CONECT    3    4    2   34   35                                             
CONECT    4    5    3   36   37                                             
CONECT    5    6   28    4   38                                             
CONECT    6    5    7   39    2                                             
CONECT    7    6   25    8   31                                             
CONECT    8    7    9                                                       
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   25   12                                                  
CONECT   12   11   13   40   41                                             
CONECT   13   12   14                                                       
CONECT   14   15   23   13   42                                             
CONECT   15   16   14                                                       
CONECT   16   15   19   17   43                                             
CONECT   17   18   16   44   45                                             
CONECT   18   17   46                                                       
CONECT   19   20   21   16   47                                             
CONECT   20   19   48                                                       
CONECT   21   22   23   19   49                                             
CONECT   22   21   50                                                       
CONECT   23   24   14   21   51                                             
CONECT   24   23   52                                                       
CONECT   25   26    7   11                                                  
CONECT   26   27   25   53                                                  
CONECT   27   28   26   54                                                  
CONECT   28    5   27   29   31                                             
CONECT   29   28   30   55   56                                             
CONECT   30   29   57                                                       
CONECT   31    7   28                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

RDKit          3D

57 61  0  0  0  0  0  0  0  0999 V2000
   -0.3635    2.5769   -3.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.6636   -3.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.6269   -4.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.6374   -4.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.8575   -2.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4984    1.6051   -2.3141 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9771    0.6892   -1.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4172    0.7993   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    1.2853    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.6187    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    1.3231    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.5932    2.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    0.9625    3.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -0.4138    3.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7327   -1.2446    2.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -2.6487    2.7037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0016   -3.4033    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -2.9443    0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -3.1095    3.9267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0574   -4.4692    4.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -2.2273    5.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8924   -2.5936    6.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.7556    4.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8450    0.0426    5.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    0.9533    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.6477    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.0090   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.3938   -1.9239 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3691   -1.6809   -2.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -2.7504   -1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.6229   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    2.5838   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    3.3305   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    0.8714   -5.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -0.3480   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -0.2572   -4.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    1.4888   -4.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    1.4621   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    2.6173   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    1.3279    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    2.6725    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -0.5376    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -2.8289    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650   -3.2270    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -4.4803    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -1.9664    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -3.0515    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -4.6260    5.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -2.4160    5.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.8959    6.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.5484    4.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    0.9703    5.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    0.8930    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -0.2819   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -1.5226   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -2.0317   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -2.8499   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
  6  5  1  0
 15 14  1  0
  5 28  1  0
  6  7  1  0
 28 27  1  0
 19 20  1  0
 27 26  2  0
 25 26  1  0
 25  7  1  0
 21 22  1  0
 23 24  1  0
 17 18  1  0
  7  8  1  1
  8  9  1  0
  9 11  1  0
 25 11  2  0
 14 23  1  0
  2  1  2  3
 23 21  1  0
  6 39  1  1
 21 19  1  0
 11 12  1  0
  5  4  1  0
  9 10  2  0
 12 13  1  0
  4  3  1  0
  7 31  1  0
  3  2  1  0
  5 38  1  6
  2  6  1  0
 28 29  1  6
 19 16  1  0
 29 30  1  0
 28 31  1  0
 16 17  1  0
 14 13  1  0
 14 42  1  1
 19 47  1  6
 20 48  1  0
 21 49  1  1
 22 50  1  0
 23 51  1  6
 24 52  1  0
 17 44  1  0
 17 45  1  0
 16 43  1  1
 18 46  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
 27 54  1  0
 26 53  1  0
  1 32  1  0
  1 33  1  0
 12 40  1  0
 12 41  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₁₀

Average Mass

438.4290 Da

Monoisotopic Mass

438.15260 Da

IUPAC Name

(1S,8R,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0^{1,5}.0^{9,13}]tetradeca-4,6-dien-3-one

Traditional Name

(1S,8R,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0^{1,5}.0^{9,13}]tetradeca-4,6-dien-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])C2=C3C([H])=C([H])[C@]4(O[C@]3(OC2=O)[C@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]42[H])C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C21H26O10/c1-9-2-3-12-14(9)21-11(4-5-20(12,8-23)31-21)10(18(27)30-21)7-28-19-17(26)16(25)15(24)13(6-22)29-19/h4-5,12-17,19,22-26H,1-3,6-8H2/t12-,13-,14+,15-,16+,17-,19-,20-,21-/m0/s1

InChI Key

SNIHMWOCIZLGDD-WHJASISOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N at 35 C, 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
Cichorium endivia	JEOL database	Warashina,T.,et al, Chem. Pharm. Bull. 56, 1445 (2008)

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	ALOGPS
logP	-1.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	42.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Warashina,T.,et al. (2008). Warashina,T.,et al, Chem. Pharm. Bull. 56, 1445 (2008). Chem. Pharm. Bull..

Showing NP-Card for cichorioside K (NP0037571)

MOL for NP0037571 (cichorioside K)

3D MOL for NP0037571 (cichorioside K)

3D SDF for NP0037571 (cichorioside K)

3D-SDF for NP0037571 (cichorioside K)

PDB for NP0037571 (cichorioside K)

3D PDB for NP0037571 (cichorioside K)

SMILES for NP0037571 (cichorioside K)

INCHI for NP0037571 (cichorioside K)

Structure for NP0037571 (cichorioside K)

3D Structure for NP0037571 (cichorioside K)