Np mrd loader

Showing NP-Card for floralginsenoside C (NP0032805)

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Record Information
Version2.0
Created at2021-06-19 23:30:36 UTC
Updated at2021-06-30 00:02:13 UTC
NP-MRD IDNP0032805
Secondary Accession NumbersNone
Natural Product Identification
Common Namefloralginsenoside C
Provided ByJEOL DatabaseJEOL Logo
Description floralginsenoside C is found in Panax ginseng. floralginsenoside C was first documented in 2007 (Yoshikawa, M., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0032805 (floralginsenoside C)


  Mrv1652306202101303D          

126131  0  0  0  0            999 V2000
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    0.2865   -0.1702   -3.4300 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0032805 (floralginsenoside C)

     RDKit          3D

126131  0  0  0  0  0  0  0  0999 V2000
    4.2234    0.5333   -6.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -0.1742   -6.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.4130   -6.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    0.2560   -5.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4333   -0.7307   -4.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -0.1702   -3.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.1110   -2.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4453   -2.5702   -2.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.6019   -2.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0032805 (floralginsenoside C)


  Mrv1652306202101303D          

126131  0  0  0  0            999 V2000
    4.2234    0.5333   -6.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -0.1742   -6.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.4130   -6.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    0.2560   -5.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4333   -0.7307   -4.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2865   -0.1702   -3.4300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3622   -1.1110   -2.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4453   -2.5702   -2.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.6019   -2.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -0.7927   -2.9738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6470    0.1271   -4.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3504    0.9658   -6.1878 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9176   -1.2983   -1.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2156   -2.3106    1.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7500   -0.1691    5.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7060    1.5052    6.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6936    0.4561    6.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1392    0.8373    7.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -1.0080    6.5172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3619   -1.9184    6.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -1.2434    7.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -1.3300    5.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0055   -2.7528    4.8513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8918   -3.7749    5.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -3.0817    3.3843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1843   -2.0272    2.6134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6528   -2.1744    3.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.3016   -6.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    1.5864   -7.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284    0.2358   -6.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    1.4395   -5.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -1.3007   -7.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -1.6269   -7.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -2.2858   -6.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.2535   -4.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.6722   -4.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -0.9411   -3.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    0.7518   -2.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    0.1731   -4.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -2.6221   -3.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -3.0710   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -3.1612   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -1.8218   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -1.0123   -5.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    0.8525   -6.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.7295   -6.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219    3.0628   -7.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    3.8608   -8.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    3.8174   -9.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    6.1750   -8.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    6.6639   -6.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    5.6683   -8.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    7.0205   -6.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143    4.8071   -5.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    4.0596   -5.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    1.3430   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236    0.1234   -4.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -1.6599   -3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4734   -0.7660   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    0.4423   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.3725   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    0.0502   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -2.2035   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -0.4700   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -0.4952    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -1.9749    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -4.4415    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -4.1901    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -3.9996   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0756   -1.1234    5.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7161   -2.3798    4.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0032805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OO[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@](O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])OC([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])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O15/c1-19(2)24(56-51)10-14-41(8,55-36-33(50)31(48)30(47)25(54-36)18-53-35-32(49)29(46)23(44)17-52-35)20-9-13-39(6)28(20)21(42)15-26-38(5)12-11-27(45)37(3,4)34(38)22(43)16-40(26,39)7/h20-36,42-51H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,38-,39-,40-,41+/m1/s1

> <INCHI_KEY>
DBARXZWYGPCWKH-ALCJYRSLSA-N

> <FORMULA>
C41H70O15

> <MOLECULAR_WEIGHT>
802.996

> <EXACT_MASS>
802.471471554

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.62566382870223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,5S)-5-hydroperoxy-6-methyl-2-[(1S,2R,5S,7R,8S,10R,11R,14R,15S,16R)-5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-6-en-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.5882946393333323

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.062268978740025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.504957229916231

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9275194841465186

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999996

> <JCHEM_REFRACTIVITY>
199.48570000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,5S)-5-hydroperoxy-6-methyl-2-[(1S,2R,5S,7R,8S,10R,11R,14R,15S,16R)-5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-6-en-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0032805 (floralginsenoside C)

     RDKit          3D

126131  0  0  0  0  0  0  0  0999 V2000
    4.2234    0.5333   -6.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -0.1742   -6.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.4130   -6.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    0.2560   -5.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4333   -0.7307   -4.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -0.1702   -3.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.1110   -2.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4453   -2.5702   -2.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.6019   -2.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -0.7927   -2.9738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6470    0.1271   -4.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    0.0068   -5.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3504    0.9658   -6.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    2.3203   -5.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    3.2469   -6.7485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6116    3.1010   -7.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    4.0385   -8.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    5.4923   -7.6764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5324    5.8152   -6.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    5.7057   -7.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9861    7.0173   -6.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0032805 (floralginsenoside C)

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       4.223   0.533  -6.023  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.084  -0.174  -6.128  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.017  -1.413  -6.978  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.813   0.256  -5.414  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.433  -0.731  -4.291  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.287  -0.170  -3.430  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.362  -1.111  -2.361  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.445  -2.570  -2.847  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.684  -0.602  -2.038  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.762  -0.793  -2.974  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.647   0.127  -4.048  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.680   0.007  -5.033  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.350   0.966  -6.188  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.363   2.320  -5.723  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.989   3.247  -6.749  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.612   3.101  -7.094  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.207   4.038  -8.107  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.420   5.492  -7.676  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.532   5.815  -6.598  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.861   5.706  -7.215  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.986   7.017  -6.641  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.263   4.652  -6.185  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.656   4.830  -5.871  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.046   0.302  -4.402  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.102   0.095  -5.345  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.259  -0.626  -3.205  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.489  -0.273  -2.551  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.090  -0.542  -2.223  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.321  -1.512  -1.188  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.424  -0.995  -0.989  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.918  -1.298  -1.091  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.344  -1.485   0.348  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.216  -2.311   1.023  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.466  -3.817   0.712  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.067  -1.894   0.209  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.146  -1.296   1.106  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.251  -0.764   0.383  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.638  -0.234   2.060  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.617  -0.577   2.917  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.380  -0.239   4.469  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.750  -0.169   5.205  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.224   1.195   4.635  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.706   1.505   6.047  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.694   0.456   6.540  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.139   0.837   7.842  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.149  -1.008   6.517  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.362  -1.918   6.866  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.112  -1.243   7.635  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.592  -1.330   5.063  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.006  -2.753   4.851  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.892  -3.775   5.280  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.345  -3.082   3.384  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.184  -2.027   2.613  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.653  -2.174   3.128  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.724   0.302  -6.352  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.816   1.586  -7.037  0.00  0.00           O+0
HETATM   57  H   UNK     0       5.128   0.236  -6.544  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.277   1.440  -5.427  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.267  -1.301  -7.768  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.974  -1.627  -7.465  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.758  -2.286  -6.371  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.940   1.254  -4.972  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.111  -1.672  -4.749  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.312  -0.941  -3.678  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.622   0.752  -2.936  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.473   0.173  -4.129  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.828  -2.622  -3.873  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.526  -3.071  -2.846  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.137  -3.161  -2.238  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.763  -1.822  -3.345  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.663  -1.012  -5.442  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.079   0.853  -6.999  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.350   0.730  -6.569  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.622   3.063  -7.627  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.144   3.861  -8.298  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.758   3.817  -9.028  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.175   6.175  -8.497  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.866   6.664  -6.241  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.542   5.668  -8.075  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.865   7.021  -6.209  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.714   4.807  -5.248  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.888   4.060  -5.314  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.108   1.343  -4.064  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.924   0.123  -4.811  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.398  -1.660  -3.546  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.473  -0.766  -1.705  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.082   0.442  -1.738  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.606  -1.373  -0.522  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.332   0.050  -0.658  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.127  -2.204  -1.666  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.474  -0.470  -1.539  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.448  -0.495   0.804  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.322  -1.975   0.405  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.645  -4.441   1.079  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.395  -4.190   1.149  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.535  -4.000  -0.366  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.520  -2.792  -0.225  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.596  -2.098   1.694  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.882  -0.228  -0.351  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.504   0.013   2.680  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.436   0.693   1.505  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.381   0.139   2.583  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.076  -1.123   5.616  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.534   0.216   4.545  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.748   0.517   6.055  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.518   1.946   4.333  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.083   1.364   3.984  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.125   1.616   6.751  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.196   2.488   6.051  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.580   0.504   5.894  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.360   0.943   8.413  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.903  -1.549   7.745  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.079  -1.962   6.039  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.058  -2.938   7.117  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.331  -2.242   7.571  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.698  -0.514   7.624  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.576  -1.175   8.626  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.498  -1.310   4.438  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.903  -2.880   5.460  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.720  -3.685   4.777  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.875  -4.046   3.385  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.586  -3.309   2.860  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.250  -1.282   2.915  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.171  -3.019   2.667  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.716  -2.380   4.196  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.029   1.960  -6.706  0.00  0.00           H+0
CONECT    1    2   57   58                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   59   60   61                                             
CONECT    4    5    2   55   62                                             
CONECT    5    6    4   63   64                                             
CONECT    6    7    5   65   66                                             
CONECT    7   30    6    9    8                                             
CONECT    8    7   67   68   69                                             
CONECT    9    7   10                                                       
CONECT   10   11   28    9   70                                             
CONECT   11   12   10                                                       
CONECT   12   11   24   13   71                                             
CONECT   13   14   12   72   73                                             
CONECT   14   13   15                                                       
CONECT   15   22   16   14   74                                             
CONECT   16   17   15                                                       
CONECT   17   18   16   75   76                                             
CONECT   18   20   17   19   77                                             
CONECT   19   18   78                                                       
CONECT   20   22   18   21   79                                             
CONECT   21   20   80                                                       
CONECT   22   15   20   23   81                                             
CONECT   23   22   82                                                       
CONECT   24   25   26   12   83                                             
CONECT   25   24   84                                                       
CONECT   26   27   28   24   85                                             
CONECT   27   26   86                                                       
CONECT   28   29   10   26   87                                             
CONECT   29   28   88                                                       
CONECT   30    7   31   35   89                                             
CONECT   31   32   30   90   91                                             
CONECT   32   31   33   92   93                                             
CONECT   33   53   32   34   35                                             
CONECT   34   33   94   95   96                                             
CONECT   35   36   30   33   97                                             
CONECT   36   35   38   37   98                                             
CONECT   37   36   99                                                       
CONECT   38   39   36  100  101                                             
CONECT   39   38   40   53  102                                             
CONECT   40   41   42   49   39                                             
CONECT   41   40  103  104  105                                             
CONECT   42   43   40  106  107                                             
CONECT   43   44   42  108  109                                             
CONECT   44   43   45   46  110                                             
CONECT   45   44  111                                                       
CONECT   46   47   44   49   48                                             
CONECT   47   46  112  113  114                                             
CONECT   48   46  115  116  117                                             
CONECT   49   46   40   50  118                                             
CONECT   50   51   49   52  119                                             
CONECT   51   50  120                                                       
CONECT   52   50   53  121  122                                             
CONECT   53   33   54   52   39                                             
CONECT   54   53  123  124  125                                             
CONECT   55    4   56                                                       
CONECT   56   55  126                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70   10                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   15                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   54                                                            
CONECT  124   54                                                            
CONECT  125   54                                                            
CONECT  126   56                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  262    0
END
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3D PDB for NP0032805 (floralginsenoside C)

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SMILES for NP0032805 (floralginsenoside C)
[H]OO[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@](O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])OC([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])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]21C([H])([H])[H]
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INCHI for NP0032805 (floralginsenoside C)
InChI=1S/C41H70O15/c1-19(2)24(56-51)10-14-41(8,55-36-33(50)31(48)30(47)25(54-36)18-53-35-32(49)29(46)23(44)17-52-35)20-9-13-39(6)28(20)21(42)15-26-38(5)12-11-27(45)37(3,4)34(38)22(43)16-40(26,39)7/h20-36,42-51H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,38-,39-,40-,41+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC41H70O15
Average Mass802.9960 Da
Monoisotopic Mass802.47147 Da
IUPAC Name(2S,3R,4S,5S,6R)-2-{[(2S,5S)-5-hydroperoxy-6-methyl-2-[(1S,2R,5S,7R,8S,10R,11R,14R,15S,16R)-5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-6-en-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5S,6R)-2-{[(2S,5S)-5-hydroperoxy-6-methyl-2-[(1S,2R,5S,7R,8S,10R,11R,14R,15S,16R)-5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-6-en-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OO[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@](O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])OC([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])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]21C([H])([H])[H]
InChI Identifier
InChI=1S/C41H70O15/c1-19(2)24(56-51)10-14-41(8,55-36-33(50)31(48)30(47)25(54-36)18-53-35-32(49)29(46)23(44)17-52-35)20-9-13-39(6)28(20)21(42)15-26-38(5)12-11-27(45)37(3,4)34(38)22(43)16-40(26,39)7/h20-36,42-51H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,38-,39-,40-,41+/m1/s1
InChI KeyDBARXZWYGPCWKH-ALCJYRSLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Panax ginsengJEOL database
    • Yoshikawa, M., et al, Chem. Pharm. Bull. 55, 571 (2007) 
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.42ALOGPS
logP0.59ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.5ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area248.45 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity199.49 m³·mol⁻¹ChemAxon
Polarizability87.63 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Yoshikawa, M., et al. (2007). Yoshikawa, M., et al, Chem. Pharm. Bull. 55, 571 (2007) . Chem. Pharm. Bull..