NP-MRD: Showing NP-Card for Ginsenoside F5 (NP0136982)

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Record Information

Version

2.0

Created at

2022-05-30 16:38:03 UTC

Updated at

2022-05-30 16:38:03 UTC

NP-MRD ID

NP0136982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ginsenoside F5

Description

(-)-Epigallocatechin 3,5-di-gallate, also known as 3,5-di-O-galloylepigallocatechin, belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin (-)-Epigallocatechin 3,5-di-gallate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, (-)-Epigallocatechin 3,5-di-gallate is found, on average, in the highest concentration within tea. Ginsenoside F5 is found in Panax ginseng. This could make (-)-epigallocatechin 3,5-di-gallate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306102D          

 54 59  0  0  0  0            999 V2000
   -1.9065    5.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1972    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    5.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3726    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8663    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632    3.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904    0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1172    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5863    0.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0956   -0.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274    3.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    4.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4075    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    3.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4658    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097    1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    2.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    2.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 27 12  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 23  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37 27  1  0  0  0  0
 37 34  1  0  0  0  0
 38  5  1  0  0  0  0
 38 14  1  0  0  0  0
 38 26  1  0  0  0  0
 38 34  1  0  0  0  0
 39  6  1  0  0  0  0
 39 15  1  0  0  0  0
 39 28  1  0  0  0  0
 40  7  1  0  0  0  0
 40 17  1  0  0  0  0
 40 26  1  0  0  0  0
 40 39  1  0  0  0  0
 41  8  1  0  0  0  0
 41 13  1  0  0  0  0
 41 21  1  0  0  0  0
 42 18  1  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 45 27  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 19  1  0  0  0  0
 51 35  1  0  0  0  0
 52 24  1  0  0  0  0
 52 35  1  0  0  0  0
 53 25  1  0  0  0  0
 53 36  1  0  0  0  0
 54 36  1  0  0  0  0
 54 41  1  0  0  0  0
M  END

     RDKit          3D

124129  0  0  0  0  0  0  0  0999 V2000
    2.3824    3.5430    5.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.4419    4.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    5.8572    4.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    4.0304    3.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.5881    2.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    2.0375    2.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.6325    1.9076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8916   -0.3368    3.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.3293    0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.3966    0.5366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9613   -0.8354    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293   -0.7388    0.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0038   -1.7083   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -1.4978   -0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -2.3116   -1.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0519   -3.0080   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0276   -3.4912   -1.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3238   -3.5925   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3486   -4.0780   -1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578   -2.5000   -2.6740 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9345   -3.1746   -3.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   -1.5060   -2.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4263   -1.0850   -3.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    0.6091   -0.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2847    1.2477    1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    1.5268   -0.9191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4202    2.8475   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0356   -2.9547   -2.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600   -3.0017   -2.2704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6991   -4.0824   -1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0454   -1.7560   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -1.0534   -2.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1129   -2.1580   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791   -0.7876   -1.1091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7811   -1.1306    0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6949   -2.5314    0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335   -0.5770    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6304   -1.0708    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6387   -2.6196   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4098   -5.0619   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1657   -1.8114   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -0.0694   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.5398   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    1.4391   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195   -0.9518   -4.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232    0.5738   -3.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    0.4893   -3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -2.4254   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -1.9575   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306102D          

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M  END
> <DATABASE_ID>
NP0136982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-51-35-32(49)29(46)24(18-42)52-35)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)23(44)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3

> <INCHI_KEY>
KWRQPASKWCJCPI-UHFFFAOYSA-N

> <FORMULA>
C41H70O13

> <MOLECULAR_WEIGHT>
770.9867

> <EXACT_MASS>
770.481642326

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
85.90181853887111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.3118366586666654

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.487023300914693

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941088476335754

> <JCHEM_PKA_STRONGEST_BASIC>
-2.845433946964376

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
197.69250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-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                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.559  10.852   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.201  10.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.261   0.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.398   0.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.371   1.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.075   1.018   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.088   6.546   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.137   7.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.564   8.381   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.927   6.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.168   2.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.643   3.655   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.775   9.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.629   2.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.427   4.600   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.373   3.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.684   1.228   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.638   6.126   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.422   7.071   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.235   1.751   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.996   6.491   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.285   3.290   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.785   4.965   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -17.894   1.036   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.189   6.790   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.943  -0.723   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -15.112  -0.251   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.064   6.706   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.633   8.597   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -11.961   0.887   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.780   7.436   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -12.069   4.235   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -14.765   3.718   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.001   4.020   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.358   4.385   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   10   13                                                       
CONECT   10    9   20                                                       
CONECT   11   15   21                                                       
CONECT   12   14   27                                                       
CONECT   13    9   41                                                       
CONECT   14   12   38                                                       
CONECT   15   11   39                                                       
CONECT   16   22   26                                                       
CONECT   17   23   40                                                       
CONECT   18   24   42                                                       
CONECT   19   25   51                                                       
CONECT   20    1    2   10                                                  
CONECT   21   11   28   41                                                  
CONECT   22   16   28   43                                                  
CONECT   23   17   34   44                                                  
CONECT   24   18   29   52                                                  
CONECT   25   19   30   53                                                  
CONECT   26   16   38   40                                                  
CONECT   27   12   37   45                                                  
CONECT   28   21   22   39                                                  
CONECT   29   24   32   46                                                  
CONECT   30   25   31   47                                                  
CONECT   31   30   33   48                                                  
CONECT   32   29   35   49                                                  
CONECT   33   31   36   50                                                  
CONECT   34   23   37   38                                                  
CONECT   35   32   51   52                                                  
CONECT   36   33   53   54                                                  
CONECT   37    3    4   27   34                                             
CONECT   38    5   14   26   34                                             
CONECT   39    6   15   28   40                                             
CONECT   40    7   17   26   39                                             
CONECT   41    8   13   21   54                                             
CONECT   42   18                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   27                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   19   35                                                       
CONECT   52   24   35                                                       
CONECT   53   25   36                                                       
CONECT   54   36   41                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
(-)-Epigallocatechin 3,5-di-gallic acid	Generator
3,5-Di-O-galloylepigallocatechin	HMDB
Epigallocatechin 3,5-di-gallate	HMDB
Epigallocatechin 3,5-di-O-gallate	HMDB
Chikusetsusaponin L8	HMDB

Chemical Formula

C₄₁H₇₀O₁₃

Average Mass

770.9867 Da

Monoisotopic Mass

770.48164 Da

IUPAC Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

InChI Identifier

InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-51-35-32(49)29(46)24(18-42)52-35)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)23(44)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3

InChI Key

KWRQPASKWCJCPI-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 ginseng	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020125 )

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	1.49	ALOGPS
logP	1.31	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-2.8	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	10	ChemAxon
Refractivity	197.69 m³·mol⁻¹	ChemAxon
Polarizability	85.9 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

HMDB0038364

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017704

KNApSAcK ID

C00008887

Chemspider ID

410663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

467299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ginsenoside F5 (NP0136982)

MOL for NP0136982 (Ginsenoside F5)

3D MOL for NP0136982 (Ginsenoside F5)

3D SDF for NP0136982 (Ginsenoside F5)

3D-SDF for NP0136982 (Ginsenoside F5)

PDB for NP0136982 (Ginsenoside F5)

3D PDB for NP0136982 (Ginsenoside F5)

SMILES for NP0136982 (Ginsenoside F5)

INCHI for NP0136982 (Ginsenoside F5)

Structure for NP0136982 (Ginsenoside F5)

3D Structure for NP0136982 (Ginsenoside F5)