NP-MRD: Showing NP-Card for 10-isovaleryl kanokoside C (NP0029493)

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Record Information

Version

1.0

Created at

2021-06-19 21:06:15 UTC

Updated at

2021-06-29 23:56:52 UTC

NP-MRD ID

NP0029493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-isovaleryl kanokoside C

Provided By

JEOL Database JEOL Logo

Description

10-isovaleryl kanokoside C is found in Valeriana fauriei. It was first documented in 2006 (Guo, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123063D          

100104  0  0  0  0            999 V2000
   -0.9732    2.9791   -6.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    2.4646   -5.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3745    2.4905   -5.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.0452   -4.7449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8644    0.9976   -4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    0.4780   -4.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    1.6110   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    1.7167   -2.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0145    2.3784   -0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3527    2.6742   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    3.6756   -0.9389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6078    4.6821    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    3.8441    0.3479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8235    2.6788    1.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7146    2.2191    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    3.0818    3.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4368    3.1881    4.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.9451    4.8914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6122    1.3332    5.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    0.0466    6.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3748   -0.6312    6.4895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3201   -0.7747    5.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.9676    4.6446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0374   -1.9079    3.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -3.0736    3.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5593   -2.9763    2.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8856   -4.1792    1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -3.2171    2.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8093   -4.4022    1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -3.2730    2.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3561   -3.3090    1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -2.0650    3.7375 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5980   -2.1911    4.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.2307    7.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1565    0.9624    6.7236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0000    1.2455    7.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    2.2539    5.9919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9874    2.8361    5.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    1.0404    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.1648    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    0.6653   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7435   -0.4653   -0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -1.2219   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8598   -3.3929   -3.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6069    0.7314   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7765    3.9631   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    4.2410    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    2.9606    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.7358    3.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    4.0951    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    1.2843    4.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.5698    5.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673    0.0099    7.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -1.6004    6.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -2.8265    5.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -3.9634    3.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -2.7637    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9677   -2.3674    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -4.4974    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -4.2067    3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -3.1480    2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.1516    3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7479    0.3065    6.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943    1.8434    7.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    2.9835    6.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    3.5766    4.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.6300    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    1.2009   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -2.0214   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -2.9597   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -4.1713   -3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -3.4069   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -4.6004   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192123063D          

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 13 12  1  0  0  0  0
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 23 32  1  0  0  0  0
 32 30  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 22  1  0  0  0  0
 18 68  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0029493

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O18/c1-12(2)5-17(34)46-11-32(42)20-19(27-28(32)50-27)14(8-43-29(20)49-18(35)6-13(3)4)9-44-30-26(41)24(39)22(37)16(48-30)10-45-31-25(40)23(38)21(36)15(7-33)47-31/h8,12-13,15-16,19-31,33,36-42H,5-7,9-11H2,1-4H3/t15-,16-,19+,20+,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+/m0/s1

> <INCHI_KEY>
NGYOKRAMXZLLQJ-MHILQTHTSA-N

> <FORMULA>
C32H50O18

> <MOLECULAR_WEIGHT>
722.734

> <EXACT_MASS>
722.29971477

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63088676868009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,4S,5S,6S,7S)-5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0^{2,4}]dec-9-en-5-yl]methyl 3-methylbutanoate

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-2.4935511030000015

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.28594302099152

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.828160672642268

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
273.11999999999995

> <JCHEM_REFRACTIVITY>
161.51750000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,4S,5S,6S,7S)-5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0^{2,4}]dec-9-en-5-yl]methyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
   -0.9732    2.9791   -6.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    2.4646   -5.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27 76  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.973   2.979  -6.309  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.096   2.465  -5.165  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.375   2.490  -5.583  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.497   1.045  -4.745  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.864   0.998  -4.111  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.845   0.478  -4.623  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.850   1.611  -2.895  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.134   1.717  -2.262  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.014   2.378  -0.879  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.353   2.674  -0.436  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.230   3.676  -0.939  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.608   4.682   0.010  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.497   3.844   0.348  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.823   2.679   1.247  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.715   2.219   2.141  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.357   3.082   3.323  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.437   3.188   4.251  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.760   1.945   4.891  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.612   1.333   5.473  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.928   0.047   6.037  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.375  -0.631   6.489  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.320  -0.775   5.419  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.149  -1.968   4.645  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.037  -1.908   3.857  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.215  -3.074   3.040  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.559  -2.976   2.305  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.886  -4.179   1.615  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.949  -3.217   2.046  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.809  -4.402   1.253  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.268  -3.273   2.815  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.356  -3.309   1.879  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.393  -2.065   3.737  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.598  -2.191   4.509  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.901   0.231   7.211  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.276  -1.028   7.774  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.156   0.962   6.724  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.000   1.246   7.851  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.792   2.254   5.992  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.987   2.836   5.451  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.114   1.040   1.941  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.388   0.165   0.939  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.152   0.665  -0.168  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.744  -0.465  -0.834  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.893  -1.222  -1.581  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.280  -0.954  -1.788  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.655  -2.413  -2.127  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.860  -3.393  -3.003  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.254  -4.099  -2.232  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.326  -2.749  -4.282  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.313   1.575   0.265  0.00  0.00           C+0
HETATM   51  H   UNK     0      -0.904   2.328  -7.187  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.024   3.033  -6.008  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.665   3.986  -6.610  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.218   3.146  -4.314  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.557   1.830  -6.438  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.018   2.166  -4.759  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.681   3.503  -5.866  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.220   0.634  -4.025  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.494   0.367  -5.607  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.782   2.332  -2.900  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.607   0.731  -2.170  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.334   3.563  -0.029  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.777   3.963  -1.874  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.495   4.241   0.360  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.678   2.961   1.879  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.548   2.736   3.836  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.133   4.095   2.971  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.212   1.284   4.141  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.399  -0.570   5.264  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.867   0.010   7.229  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.190  -1.600   6.966  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.113  -2.826   5.328  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.257  -3.963   3.684  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.364  -2.764   3.016  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.555  -2.154   1.583  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.055  -4.511   1.210  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.968  -2.367   1.352  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.673  -4.497   0.797  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.340  -4.207   3.387  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.160  -3.148   2.415  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.504  -1.152   3.140  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.567  -1.454   5.152  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.429   0.817   8.010  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.027  -0.827   8.369  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.748   0.307   6.072  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.694   1.843   7.506  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.386   2.983   6.704  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.681   3.577   4.890  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.634   0.630   2.611  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.468   1.201  -0.839  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.496  -2.021  -2.712  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.066  -2.960  -1.270  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.569  -4.171  -3.316  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.036  -3.407  -1.907  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.150  -4.600  -1.347  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.729  -4.864  -2.857  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.093  -3.512  -4.948  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.128  -2.240  -4.826  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.466  -2.022  -4.080  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.055   0.953   0.787  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    4    1    3   54                                             
CONECT    3    2   55   56   57                                             
CONECT    4    5    2   58   59                                             
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   60   61                                             
CONECT    9    8   11   50   10                                             
CONECT   10    9   62                                                       
CONECT   11   13    9   12   63                                             
CONECT   12   13   11                                                       
CONECT   13   14   11   12   64                                             
CONECT   14   15   50   13   65                                             
CONECT   15   16   14   40                                                  
CONECT   16   15   17   66   67                                             
CONECT   17   16   18                                                       
CONECT   18   19   38   17   68                                             
CONECT   19   20   18                                                       
CONECT   20   34   19   21   69                                             
CONECT   21   22   20   70   71                                             
CONECT   22   21   23                                                       
CONECT   23   32   24   22   72                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   73                                             
CONECT   26   27   25   74   75                                             
CONECT   27   26   76                                                       
CONECT   28   30   25   29   77                                             
CONECT   29   28   78                                                       
CONECT   30   32   28   31   79                                             
CONECT   31   30   80                                                       
CONECT   32   23   30   33   81                                             
CONECT   33   32   82                                                       
CONECT   34   36   20   35   83                                             
CONECT   35   34   84                                                       
CONECT   36   38   34   37   85                                             
CONECT   37   36   86                                                       
CONECT   38   36   39   18   87                                             
CONECT   39   38   88                                                       
CONECT   40   41   15   89                                                  
CONECT   41   42   40                                                       
CONECT   42   43   50   41   90                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   91   92                                             
CONECT   47   46   48   49   93                                             
CONECT   48   47   94   95   96                                             
CONECT   49   47   97   98   99                                             
CONECT   50   42   14    9  100                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   42                                                            
CONECT   91   46                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
CONECT   95   48                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   49                                                            
CONECT  100   50                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  208    0
END

RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
   -0.9732    2.9791   -6.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    2.4646   -5.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3745    2.4905   -5.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.0452   -4.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.9976   -4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    0.4780   -4.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    1.6110   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    1.7167   -2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    2.3784   -0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3527    2.6742   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    3.6756   -0.9389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6078    4.6821    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    3.8441    0.3479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8235    2.6788    1.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7146    2.2191    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    3.0818    3.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    3.1881    4.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.9451    4.8914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6122    1.3332    5.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    0.0466    6.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3748   -0.6312    6.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -0.7747    5.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.9676    4.6446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0374   -1.9079    3.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -3.0736    3.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5593   -2.9763    2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -4.1792    1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -3.2171    2.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8093   -4.4022    1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -3.2730    2.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3561   -3.3090    1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -2.0650    3.7375 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5980   -2.1911    4.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.2307    7.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2759   -1.0278    7.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    0.9624    6.7236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0000    1.2455    7.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    2.2539    5.9919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9874    2.8361    5.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    1.0404    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.1648    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    0.6653   -0.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7435   -0.4653   -0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -1.2219   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.9538   -1.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -2.4127   -2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -3.3929   -3.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2542   -4.0993   -2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -2.7488   -4.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    1.5747    0.2653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9042    2.3281   -7.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    3.0332   -6.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    3.9861   -6.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    3.1457   -4.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.8298   -6.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    2.1655   -4.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    3.5031   -5.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    0.6338   -4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    0.3674   -5.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    2.3320   -2.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.7314   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339    3.5626   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    3.9631   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    4.2410    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    2.9606    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.7358    3.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    4.0951    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    1.2843    4.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.5698    5.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₁₈

Average Mass

722.7340 Da

Monoisotopic Mass

722.29971 Da

IUPAC Name

[(1S,2S,4S,5S,6S,7S)-5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0^{2,4}]dec-9-en-5-yl]methyl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC([H])([H])C3=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4([H])[C@]3([H])[C@]3([H])O[C@]3([H])[C@@]4(O[H])C([H])([H])OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C32H50O18/c1-12(2)5-17(34)46-11-32(42)20-19(27-28(32)50-27)14(8-43-29(20)49-18(35)6-13(3)4)9-44-30-26(41)24(39)22(37)16(48-30)10-45-31-25(40)23(38)21(36)15(7-33)47-31/h8,12-13,15-16,19-31,33,36-42H,5-7,9-11H2,1-4H3/t15-,16-,19+,20+,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+/m0/s1

InChI Key

NGYOKRAMXZLLQJ-MHILQTHTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Valeriana fauriei	JEOL database	Guo, Y., et al, Chem. Pharm. Bull. 54, 123 (2006)

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	-0.64	ALOGPS
logP	-2.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	273.12 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	161.52 m³·mol⁻¹	ChemAxon
Polarizability	70.63 Å³	ChemAxon
Number of Rings	5	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

Guo, Y., et al. (2006). Guo, Y., et al, Chem. Pharm. Bull. 54, 123 (2006). Chem. Pharm. Bull..

Showing NP-Card for 10-isovaleryl kanokoside C (NP0029493)

MOL for NP0029493 (10-isovaleryl kanokoside C)

3D MOL for NP0029493 (10-isovaleryl kanokoside C)

3D SDF for NP0029493 (10-isovaleryl kanokoside C)

3D-SDF for NP0029493 (10-isovaleryl kanokoside C)

PDB for NP0029493 (10-isovaleryl kanokoside C)

3D PDB for NP0029493 (10-isovaleryl kanokoside C)

SMILES for NP0029493 (10-isovaleryl kanokoside C)

INCHI for NP0029493 (10-isovaleryl kanokoside C)

Structure for NP0029493 (10-isovaleryl kanokoside C)

3D Structure for NP0029493 (10-isovaleryl kanokoside C)