NP-MRD: Showing NP-Card for (-)-(20E)-Ginsenoside F4 (NP0070664)

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Record Information

Version

2.0

Created at

2022-04-28 16:07:18 UTC

Updated at

2022-04-28 16:07:18 UTC

NP-MRD ID

NP0070664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(20E)-Ginsenoside F4

Description

Ginsenoside F4 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (-)-(20E)-Ginsenoside F4 is found in Panax ginseng, Panax ginseng C.A.Meyer and Panax quinquefolium . (-)-(20E)-Ginsenoside F4 was first documented in 2013 (PMID: 23962295). Based on a literature review very few articles have been published on Ginsenoside F4 (PMID: 24384406).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218072D          

 54 59  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6808   -1.9210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1490   -2.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3369   -2.4065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0566   -1.6306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5884   -0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -3.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -3.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929   -2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -2.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5853   -2.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8656   -3.7633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3338   -4.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5217   -4.2488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2414   -3.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -5.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778   -3.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  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
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  6  0  0  0
  8 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  6  0  0  0
 35 37  1  6  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 38 41  1  6  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 41 48  1  0  0  0  0
 33 49  1  1  0  0  0
  8 50  1  6  0  0  0
  5 51  1  6  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  2 54  1  6  0  0  0
M  END

     RDKit          3D

124129  0  0  0  0  0  0  0  0999 V2000
   10.5923    1.2658   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580    0.3950   -2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2865   -0.2664    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    0.1020   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358    0.3189   -1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.3278    0.2644 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487    1.7822    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    1.7182   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    0.3706    0.2495 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7870    0.3682    1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -0.4356   -0.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6881   -1.8775    0.0160 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5433   -2.5693   -0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0916   -2.1875    0.5801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6070   -2.7732   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -3.3549    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7876   -2.7806    2.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.4973   -1.2049   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6380    0.8721    0.9817 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9671    1.5051   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    3.5006   -3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    4.6015   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    2.7458   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    3.4112   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    1.2539   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50118  1  6
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 46114  1  1
 47115  1  0
M  END


  Mrv1652304282218072D          

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   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3282    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 16 18  1  1  0  0  0
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 23 22  1  1  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
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 25 31  1  6  0  0  0
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  8 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  6  0  0  0
 35 37  1  6  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 38 41  1  6  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
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 41 48  1  0  0  0  0
 33 49  1  1  0  0  0
  8 50  1  6  0  0  0
  5 51  1  6  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  2 54  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0070664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)C(\C)=C\CC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12+/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1

> <INCHI_KEY>
QOMBXPYXWGTFNR-PWAOTOFHSA-N

> <FORMULA>
C42H70O12

> <MOLECULAR_WEIGHT>
767.01

> <EXACT_MASS>
766.486727694

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
85.43314834521883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.638039426999999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.71675904708382

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099188634372192

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44697468290034237

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
201.2792000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]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                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.474  -0.960   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.481  -2.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.004  -3.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.011  -4.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.495  -4.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.972  -3.044   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.965  -1.866   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.456  -2.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.067  -1.324   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.503  -5.669   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.535  -6.212   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.520  -3.857   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.043  -5.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.559  -5.576   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.083  -7.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.090  -8.202   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.574  -7.931   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.051  -6.483   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.581  -9.108   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.613  -9.651   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.598  -7.296   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.552  -4.399   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.554   7.103   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.079   6.893   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.973   8.530   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   54                                                  
CONECT    3    2    4   52   53                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   51                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   36                                                  
CONECT    8    7    9   33   50                                             
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   24                                                            
CONECT   33    8   34   40   49                                             
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35    7                                                       
CONECT   37   35                                                            
CONECT   38   34   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   33                                                       
CONECT   41   38   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   41                                                            
CONECT   49   33                                                            
CONECT   50    8                                                            
CONECT   51    5                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    2                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
Ginsenoside-F4	MeSH

Chemical Formula

C₄₂H₇₀O₁₂

Average Mass

767.0100 Da

Monoisotopic Mass

766.48673 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]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

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)C(\C)=C\CC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12+/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1

InChI Key

QOMBXPYXWGTFNR-PWAOTOFHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 ginseng C.A.Meyer	Plant	KNApSAcK
Panax quinquefolius	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
3-hydroxysteroid
14-alpha-methylsteroid
12-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary 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	2.51	ALOGPS
logP	2.64	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	201.28 m³·mol⁻¹	ChemAxon
Polarizability	85.43 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029310

Chemspider ID

30773375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102179726

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee JH, Lim H, Shehzad O, Kim YS, Kim HP: Ginsenosides from Korean red ginseng inhibit matrix metalloproteinase-13 expression in articular chondrocytes and prevent cartilage degradation. Eur J Pharmacol. 2014 Feb 5;724:145-51. doi: 10.1016/j.ejphar.2013.12.035. Epub 2013 Dec 31. [PubMed:24384406 ]
Chen B, Shen YP, Zhang DF, Cheng J, Jia XB: The apoptosis-inducing effect of ginsenoside F4 from steamed notoginseng on human lymphocytoma JK cells. Nat Prod Res. 2013;27(24):2351-4. doi: 10.1080/14786419.2013.828290. Epub 2013 Aug 20. [PubMed:23962295 ]

Showing NP-Card for (-)-(20E)-Ginsenoside F4 (NP0070664)

MOL for NP0070664 ((-)-(20E)-Ginsenoside F4)

3D MOL for NP0070664 ((-)-(20E)-Ginsenoside F4)

3D SDF for NP0070664 ((-)-(20E)-Ginsenoside F4)

3D-SDF for NP0070664 ((-)-(20E)-Ginsenoside F4)

PDB for NP0070664 ((-)-(20E)-Ginsenoside F4)

3D PDB for NP0070664 ((-)-(20E)-Ginsenoside F4)

SMILES for NP0070664 ((-)-(20E)-Ginsenoside F4)

INCHI for NP0070664 ((-)-(20E)-Ginsenoside F4)

Structure for NP0070664 ((-)-(20E)-Ginsenoside F4)

3D Structure for NP0070664 ((-)-(20E)-Ginsenoside F4)