NP-MRD: Showing NP-Card for 2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0242924)

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Record Information

Version

2.0

Created at

2022-09-07 03:21:54 UTC

Updated at

2022-09-07 03:21:55 UTC

NP-MRD ID

NP0242924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Vinaginsenoside R3 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Vinaginsenoside R3 is a constituent of Panax vietnamensis (Vietnamese ginseng). 2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Panax vietnamensis. Vinaginsenoside R3 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241210592D          

 65 71  0  0  0  0            999 V2000
   -1.5071   -0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3462    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4143    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3686    1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6165   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -3.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -1.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4208    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8034    3.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    4.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    5.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    5.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 24  1  0  0  0  0
 18 33  1  0  0  0  0
 24 25  1  0  0  0  0
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 24 27  1  0  0  0  0
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 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 42  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
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 39 44  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
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 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 64  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 59 62  1  0  0  0  0
 60 61  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

147153  0  0  0  0  0  0  0  0999 V2000
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    7.1850    1.0407    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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> <DATABASE_ID>
NP0242924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C48H82O17/c1-23(2)10-9-16-48(8,65-42-39(59)36(56)33(53)27(21-50)61-42)25-13-18-46(6)24(25)11-12-30-45(5)17-15-31(44(3,4)29(45)14-19-47(30,46)7)63-43-40(37(57)34(54)28(22-51)62-43)64-41-38(58)35(55)32(52)26(20-49)60-41/h10,24-43,49-59H,9,11-22H2,1-8H3

> <INCHI_KEY>
NJPDRQDELKMUTI-UHFFFAOYSA-N

> <FORMULA>
C48H82O17

> <MOLECULAR_WEIGHT>
931.1545

> <EXACT_MASS>
930.555201198

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
101.29398111959273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.5281956649999997

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31326469366143

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847210116771773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
277.90999999999997

> <JCHEM_REFRACTIVITY>
232.8833000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.813  -0.444   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.813  -1.985   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.480  -2.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.150  -1.985   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.150  -0.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.480   0.324   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.183  -2.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.513  -1.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.513  -0.444   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.183   0.324   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.841   0.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.841   1.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.513   2.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.183   1.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.296  -0.149   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.193   1.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.296   2.327   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.148  -2.755   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.569  -3.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.392  -3.844   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.150   1.091   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.513   1.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.841  -1.217   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.296   3.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.961   4.638   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.632   4.638   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.296   5.408   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.967   3.868   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.303   4.638   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.638   3.868   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.973   4.638   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.638   2.327   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.484  -1.985   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.484  -0.444   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.819   0.326   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.155  -0.444   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.155  -1.985   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.819  -2.755   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.819  -4.296   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.490  -2.755   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.490   0.326   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.819   1.867   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.155   2.637   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.908  -5.385   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.398  -4.992   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.484  -6.086   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.083  -7.576   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.594  -7.974   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.505  -6.882   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -9.801  -3.505   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -11.973  -5.691   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -11.172  -8.667   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.193  -9.460   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.282 -10.552   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.385   6.497   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.870   6.086   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.966   7.165   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.579   8.652   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.094   9.060   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.998   7.979   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       4.511   8.387   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.707  10.552   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.675   9.733   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.451   6.754   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      11.221   8.089   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   22                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   23                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   24                                                  
CONECT   18    2   33                                                       
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22    9                                                            
CONECT   23   11                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24   55                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   18   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   39                                                  
CONECT   39   38   44                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35   43                                                       
CONECT   43   42                                                            
CONECT   44   39   45   49                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   53                                                  
CONECT   49   44   48                                                       
CONECT   50   45                                                            
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   48   54                                                       
CONECT   54   53                                                            
CONECT   55   27   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   55   59   61                                                  
CONECT   61   60                                                            
CONECT   62   59                                                            
CONECT   63   58                                                            
CONECT   64   57   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₂O₁₇

Average Mass

931.1545 Da

Monoisotopic Mass

930.55520 Da

IUPAC Name

2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C48H82O17/c1-23(2)10-9-16-48(8,65-42-39(59)36(56)33(53)27(21-50)61-42)25-13-18-46(6)24(25)11-12-30-45(5)17-15-31(44(3,4)29(45)14-19-47(30,46)7)63-43-40(37(57)34(54)28(22-51)62-43)64-41-38(58)35(55)32(52)26(20-49)60-41/h10,24-43,49-59H,9,11-22H2,1-8H3

InChI Key

NJPDRQDELKMUTI-UHFFFAOYSA-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 vietnamensis	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

Not Available

Substituents

Not Available

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	1.84	ALOGPS
logP	1.53	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	277.91 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	232.88 m³·mol⁻¹	ChemAxon
Polarizability	101.29 Å³	ChemAxon
Number of Rings	7	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

HMDB0040493

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020255

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

74953570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0242924)

MOL for NP0242924 (2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0242924 (2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0242924 (2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0242924 (2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0242924 (2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0242924 (2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0242924 (2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0242924 (2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0242924 (2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0242924 (2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)