NP-MRD: Showing NP-Card for 2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol (NP0202083)

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Record Information

Version

2.0

Created at

2022-09-04 21:13:51 UTC

Updated at

2022-09-04 21:13:51 UTC

NP-MRD ID

NP0202083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Description

Ginsenoside C, also known as ginsenoside-RG2 or panaxoside RG2, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ginsenoside C has been detected, but not quantified in, tea. 2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol is found in Gynostemma yixingense, Panax ginseng, Panax japonicus and Panax notoginseng. 2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol was first documented in 2011 (PMID: 21598542). This could make ginsenoside C a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241214252D          

 55 60  0  0  0  0            999 V2000
    1.9543    5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    4.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    3.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    5.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    5.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    6.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    2.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -3.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -5.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -5.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -3.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -3.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -4.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -5.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -6.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 54  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 46  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 44  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 48  1  0  0  0  0
 41 42  1  0  0  0  0
 41 51  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 53  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

127132  0  0  0  0  0  0  0  0999 V2000
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    8.3736   -0.1299    1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -0.6283    2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267    1.0882    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6509    2.6935    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    1.8187   -0.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2323    2.8002   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    0.9970   -0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    1.1245    0.4981 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8551    2.1448    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.9391    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    0.4277    0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5742   -0.1749    1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    0.3906   -0.3591 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5948   -2.2421   -1.4435 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5649   -2.2170   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1459    0.8970    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9110    1.3761   -0.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.5436    3.5186   -0.8245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9798    4.7141   -1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580    2.7750   -1.8073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6995    2.2135   -2.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1742    1.7234   -1.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1355    3.6502    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2359    0.4583    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    2.0323    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    3.1902    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    2.5272   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241214252D          

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M  END
> <DATABASE_ID>
NP0202083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(O)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3

> <INCHI_KEY>
AGBCLJAHARWNLA-UHFFFAOYSA-N

> <FORMULA>
C42H72O13

> <MOLECULAR_WEIGHT>
785.0133

> <EXACT_MASS>
784.49729239

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.55123906249185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.7284116833333323

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.713833948203046

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.09825454211899

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9011008416716972

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
202.11130000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-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       3.648   9.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.250   7.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.339   6.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.941   5.349   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.452   5.749   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   1.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.466   1.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.369   2.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.466   3.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001   3.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.666   4.178   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.666   3.408   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.666   1.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.666   1.099   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.001   0.329   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.666   5.718   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.666  -0.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.666  -1.211   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.001  -0.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.001   1.099   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.001   2.638   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.074  10.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.560  10.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.958  11.991   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.333   1.868   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.667   1.099   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.667  -0.441   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.002  -1.211   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.323  -2.389   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.333  -1.211   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.344  -2.389   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.429   4.951   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.666  -2.751   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.666  -3.521   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.001  -2.751   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.335  -3.521   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.667  -2.751   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.002  -3.521   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.333  -7.371   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.001  -8.141   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.001  -9.681   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.333 -10.451   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.667  -5.831   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.335  -5.061   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.001  -5.831   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.666  -5.061   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.666  -5.831   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.666  -7.371   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.666  -8.141   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.666  -9.681   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.666 -10.451   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.666 -11.991   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.001  -7.371   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.770   0.534   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.001 -10.451   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   32                                             
CONECT    5    4                                                            
CONECT    6    7   10   14   54                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14    6   13   15   17                                             
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20   30                                                  
CONECT   20   13   19   21   25                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   22   24                                                  
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   19   27   29   31                                             
CONECT   31   30                                                            
CONECT   32    4                                                            
CONECT   33   18   34                                                       
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   39   41   48                                                  
CONECT   41   40   42   51                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   36   43   45                                                  
CONECT   45   44   46   53                                                  
CONECT   46   34   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   40   47   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   41   50   52                                                  
CONECT   52   51                                                            
CONECT   53   45                                                            
CONECT   54    6                                                            
CONECT   55   50                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
Chikusetsusaponin I	HMDB
Ginsenoside RG2	HMDB
Ginsenoside-RG2	HMDB
Ginsenoside-RG2, (3beta,6alpha,12beta,20R)-isomer	HMDB
Panaxoside RG2	HMDB
Prosapogenin C2	HMDB

Chemical Formula

C₄₂H₇₂O₁₃

Average Mass

785.0133 Da

Monoisotopic Mass

784.49729 Da

IUPAC Name

2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(O)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3

InChI Key

AGBCLJAHARWNLA-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
Gynostemma yixingense	LOTUS Database	35616633
Panax ginseng	LOTUS Database	35616633
Panax Japonicus	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

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	1.88	ALOGPS
logP	1.73	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	202.11 m³·mol⁻¹	ChemAxon
Polarizability	87.55 Å³	ChemAxon
Number of Rings	6	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

HMDB0035395

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014070

KNApSAcK ID

C00030399

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

12912318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu D, Pu S, Qian S, Zhang J: [Chemical constituents of Chinese red ginseng]. Zhongguo Zhong Yao Za Zhi. 2011 Feb;36(4):462-4. [PubMed:21598542 ]
LOTUS database [Link]

Showing NP-Card for 2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol (NP0202083)

MOL for NP0202083 (2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

3D MOL for NP0202083 (2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

3D SDF for NP0202083 (2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

3D-SDF for NP0202083 (2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

PDB for NP0202083 (2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

3D PDB for NP0202083 (2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

SMILES for NP0202083 (2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

INCHI for NP0202083 (2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

Structure for NP0202083 (2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)

3D Structure for NP0202083 (2-[(2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol)