NP-MRD: Showing NP-Card for (2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0194381)

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Record Information

Version

2.0

Created at

2022-09-04 12:01:43 UTC

Updated at

2022-09-04 12:01:43 UTC

NP-MRD ID

NP0194381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-{[(2R)-6-methyl-2-[(2R,8R,11R,14S,15R,16S)-5,8,16-trihydroxy-2,6,6,11,14-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. (2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Panax ginseng and Panax notoginseng. These are terpene molecules containing six isoprene units (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-{[(2R)-6-methyl-2-[(2R,8R,11R,14S,15R,16S)-5,8,16-trihydroxy-2,6,6,11,14-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

Ginsenoside F1
  Mrv1572001071617262D          

107111  0  0  1  0            999 V2000
    5.8269    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0920   -2.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1533    2.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633   -0.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046    0.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2784    1.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8270    3.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -1.3038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2499   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209    0.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.1135    0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0359    4.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 82  1  0  0  0  0
 22  2  1  1  0  0  0
  2 86  1  0  0  0  0
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  4 28  1  0  0  0  0
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  5 40  1  0  0  0  0
 37  6  1  1  0  0  0
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M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
   -5.4943   -3.4561    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Ginsenoside F1
  Mrv1572001071617262D          

107111  0  0  1  0            999 V2000
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    7.9867   -0.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723   -1.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    1.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7914    0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643   -0.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6297    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2633   -0.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344    2.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135    0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666   -1.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -2.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665   -2.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790   -2.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5549   -2.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2967   -1.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4872    2.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0359    4.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  1 82  1  0  0  0  0
 22  2  1  1  0  0  0
  2 86  1  0  0  0  0
 25  3  1  6  0  0  0
 36  3  1  6  0  0  0
  4 28  1  0  0  0  0
  4 87  1  0  0  0  0
  5 36  1  0  0  0  0
  5 40  1  0  0  0  0
 37  6  1  1  0  0  0
  6 96  1  0  0  0  0
 39  7  1  1  0  0  0
  7 99  1  0  0  0  0
 41  8  1  1  0  0  0
  8106  1  0  0  0  0
  9 43  1  0  0  0  0
  9107  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  1  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 46  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 47  1  6  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 27  1  1  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 30  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 30  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 35  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 38  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 37  1  0  0  0  0
 36 90  1  0  0  0  0
 37 39  1  0  0  0  0
 37 91  1  0  0  0  0
 38 42  2  0  0  0  0
 38 92  1  0  0  0  0
 39 41  1  0  0  0  0
 39 93  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  6  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 45100  1  0  0  0  0
 45101  1  0  0  0  0
 45102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])C2([H])C3([H])C([H])([H])[C@@]([H])(O[H])C3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O9/c1-19(2)10-9-12-36(8,45-31-28(43)27(42)26(41)24(18-37)44-31)35(7)15-14-34(6)21-16-22(38)29-32(3,4)25(40)11-13-33(29,5)20(21)17-23(39)30(34)35/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22-,23+,24-,25?,26-,27-,28-,29?,30-,31+,33-,34-,35+,36-/m1/s1

> <INCHI_KEY>
QLPKLNOLHUEWSE-TTWOHQMCSA-N

> <FORMULA>
C36H62O9

> <MOLECULAR_WEIGHT>
638.883

> <EXACT_MASS>
638.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
72.29923551440723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-{[(2R)-6-methyl-2-[(2R,8R,11R,14S,15R,16S)-5,8,16-trihydroxy-2,6,6,11,14-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.5302910923333304

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173228753666667

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207004964999417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.841679048634017

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
171.16469999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-{[(2R)-6-methyl-2-[(2R,8R,11R,14S,15R,16S)-5,8,16-trihydroxy-2,6,6,11,14-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Ginsenoside F1                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0      10.877   1.416   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.525  -7.160   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      14.925   2.387   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.905  -5.594   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.086   3.951   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      16.731  -0.108   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.795   0.209   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      21.053   3.021   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      18.344   6.763   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.211  -2.434   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.877  -3.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.211  -0.894   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.543  -2.434   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.142  -3.214   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.668  -0.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.129  -4.818   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.668  -2.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.877  -0.124   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.543  -0.894   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.902  -4.808   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.567  -1.664   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.519  -5.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.689  -5.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.714  -2.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.297   0.981   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.211  -3.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.154  -1.674   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.242  -4.829   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.525   0.608   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.255  -3.159   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.924  -7.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.464  -6.996   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.703   0.353   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.394   2.229   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.861  -1.179   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.457   2.546   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.361   1.298   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.266  -1.808   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.892   1.456   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.618   4.110   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.521   2.862   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.425  -3.340   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.247   5.515   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.831  -3.969   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.177  -4.243   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      11.708  -3.675   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      12.349   0.408   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.370  -1.956   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.133  -5.773   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      13.281  -3.776   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      14.495  -3.379   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.704   0.354   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.217   0.004   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.603  -1.059   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.238  -5.702   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.840  -4.630   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      15.276  -2.302   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      15.276  -1.025   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.348  -6.093   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.343  -1.627   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.114  -1.603   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.256  -3.974   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.211  -4.929   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.165  -3.974   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.109  -1.681   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.161  -0.719   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.199  -1.667   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.240  -5.784   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      13.165   1.317   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.817   1.248   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.885  -0.100   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.940  -2.257   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.313  -3.315   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.095  -6.527   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.450  -7.830   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.753  -7.476   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.639  -7.476   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.945  -7.821   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.289  -6.515   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      16.655   0.284   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      15.935   1.279   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.050   1.894   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      14.167   2.789   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      12.834   3.003   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.620   1.669   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.353  -7.634   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.080  -5.114   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      14.909  -1.111   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      15.628  -2.105   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      15.897   3.319   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      16.411   1.200   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      18.040  -1.248   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      19.842   1.555   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      18.058   4.883   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      20.081   2.089   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      17.291  -0.881   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      20.038   4.980   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      19.911   6.201   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      20.745   0.307   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      15.618  -3.470   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      15.404  -4.803   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      16.737  -5.016   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      18.441  -4.840   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      19.702  -4.359   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      19.221  -3.097   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      21.443   3.892   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      18.734   7.634   0.000  0.00  0.00           H+0
CONECT    1   18   82                                                       
CONECT    2   22   86                                                       
CONECT    3   25   36                                                       
CONECT    4   28   87                                                       
CONECT    5   36   40                                                       
CONECT    6   37   96                                                       
CONECT    7   39   99                                                       
CONECT    8   41  106                                                       
CONECT    9   43  107                                                       
CONECT   10   11   12   17   26                                             
CONECT   11   10   13   20   46                                             
CONECT   12   10   15   18   47                                             
CONECT   13   11   14   19   48                                             
CONECT   14   13   16   24   27                                             
CONECT   15   12   21   25   29                                             
CONECT   16   14   22   23   49                                             
CONECT   17   10   21   50   51                                             
CONECT   18    1   12   19   52                                             
CONECT   19   13   18   53   54                                             
CONECT   20   11   22   55   56                                             
CONECT   21   15   17   57   58                                             
CONECT   22    2   16   20   59                                             
CONECT   23   16   28   31   32                                             
CONECT   24   14   30   60   61                                             
CONECT   25    3   15   33   34                                             
CONECT   26   10   62   63   64                                             
CONECT   27   14   65   66   67                                             
CONECT   28    4   23   30   68                                             
CONECT   29   15   69   70   71                                             
CONECT   30   24   28   72   73                                             
CONECT   31   23   74   75   76                                             
CONECT   32   23   77   78   79                                             
CONECT   33   25   35   80   81                                             
CONECT   34   25   83   84   85                                             
CONECT   35   33   38   88   89                                             
CONECT   36    3    5   37   90                                             
CONECT   37    6   36   39   91                                             
CONECT   38   35   42   92                                                  
CONECT   39    7   37   41   93                                             
CONECT   40    5   41   43   94                                             
CONECT   41    8   39   40   95                                             
CONECT   42   38   44   45                                                  
CONECT   43    9   40   97   98                                             
CONECT   44   42  103  104  105                                             
CONECT   45   42  100  101  102                                             
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82    1                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86    2                                                            
CONECT   87    4                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96    6                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99    7                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106    8                                                            
CONECT  107    9                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  222    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₉

Average Mass

638.8830 Da

Monoisotopic Mass

638.43938 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])C2([H])C3([H])C([H])([H])[C@@]([H])(O[H])C3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H62O9/c1-19(2)10-9-12-36(8,45-31-28(43)27(42)26(41)24(18-37)44-31)35(7)15-14-34(6)21-16-22(38)29-32(3,4)25(40)11-13-33(29,5)20(21)17-23(39)30(34)35/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22-,23+,24-,25?,26-,27-,28-,29?,30-,31+,33-,34-,35+,36-/m1/s1

InChI Key

QLPKLNOLHUEWSE-TTWOHQMCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panax ginseng	LOTUS Database	35616633
Panax notoginseng	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
12-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Monosaccharide
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.54	ALOGPS
logP	2.53	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	171.16 m³·mol⁻¹	ChemAxon
Polarizability	72.3 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162741

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0194381)

MOL for NP0194381 ((2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0194381 ((2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0194381 ((2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0194381 ((2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0194381 ((2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0194381 ((2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0194381 ((2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0194381 ((2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0194381 ((2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0194381 ((2s,3r,4r,5s,6r)-2-{[(2r)-2-[(1s,3ar,5r,9ar,11s,11ar)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)