NP-MRD: Showing NP-Card for Symplocososide F (NP0079328)

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Record Information

Version

2.0

Created at

2022-04-29 00:21:38 UTC

Updated at

2022-04-29 00:21:38 UTC

NP-MRD ID

NP0079328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Symplocososide F

Description

CHEMBL508356 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. Symplocososide F is found in Symplocos chinensis. CHEMBL508356 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272006262D          

 88 95  0  0  0  0            999 V2000
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M  END

     RDKit          3D

180187  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309272006262D          

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10000.2619 9997.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9992.4177 9993.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0079328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)C[C@H](OC(=O)\C=C(\C)CCC=C(C)C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@@H]2C(=O)OCCCC)O[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C61H98O21/c1-12-13-23-75-52(74)49-47(80-53-44(69)42(67)35(28-63)77-53)46(71)48(81-54-45(70)43(68)41(66)34(27-62)76-54)55(82-49)79-38-20-21-58(9)36(57(38,7)8)19-22-59(10)37(58)18-17-32-33-25-56(5,6)26-39(61(33,29-64)51(73)50(72)60(32,59)11)78-40(65)24-31(4)16-14-15-30(2)3/h15,17,24,33-39,41-51,53-55,62-64,66-73H,12-14,16,18-23,25-29H2,1-11H3/b31-24-/t33-,34+,35-,36-,37+,38-,39-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51+,53-,54-,55+,58-,59+,60-,61+/m0/s1

> <INCHI_KEY>
KEDJBUGHODJQAX-DNTIVQIWSA-N

> <FORMULA>
C61H98O21

> <MOLECULAR_WEIGHT>
1167.434

> <EXACT_MASS>
1166.660060176

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
128.4622811975439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.570109302333331

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.367558053936165

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884754436075182

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3833726888765163

> <JCHEM_POLAR_SURFACE_AREA>
330.51000000000005

> <JCHEM_REFRACTIVITY>
295.2652999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8661.8408658.843   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8663.1608658.049   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8663.1688658.911   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8665.8318660.456   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8664.4998664.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.8278662.013   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.1548664.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8670.3368664.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8671.3248666.140   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8671.1398668.193   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8673.8038671.256   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8676.4628675.868   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8677.7928676.632   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8676.4628669.718   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8679.1298671.256   0.000  0.00  0.00           O+0
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HETATM   18  O   UNK     0    8676.4668668.193   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8673.8038663.581   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8675.1368662.810   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8676.4668663.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8677.7968662.810   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8680.4598662.810   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8672.4738662.810   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8676.4668665.118   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8678.0458667.816   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8681.3778667.801   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8682.3808664.641   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8683.7148665.412   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0    8677.2508666.106   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0    8672.4738668.958   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0    8668.4808666.636   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0    8665.8278666.636   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0    8660.5138658.911   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    8658.6598664.222   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8657.6718662.509   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8660.5138663.541   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8659.1798662.771   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8659.1798661.231   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8660.5138660.461   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8661.8378662.771   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8661.8378661.230   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8663.1718660.461   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8664.5058661.230   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8668.4838668.185   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8667.1498667.415   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8667.1498665.875   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8668.4838665.105   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8669.8168665.875   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8669.8168667.415   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8676.4658674.331   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0    8675.1318673.561   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0    8675.1318672.020   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    8676.4658671.251   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8677.7988672.020   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8677.7988673.561   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8673.8048668.193   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8672.4708667.423   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0    8672.4708665.883   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0    8673.8048665.113   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    8675.1378665.883   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    8675.1378667.423   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0    8664.4998665.862   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0    8663.1668665.092   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0    8663.1668663.552   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0    8664.4998662.782   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0    8665.8228665.094   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0    8665.8228663.554   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0    8667.1568662.784   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0    8668.4898663.554   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0    8679.6808664.194   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0    8678.4348665.100   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0    8678.9108666.564   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0    8680.4508666.564   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0    8680.9258665.100   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0    8661.8408664.313   0.000  0.00  0.00           H+0
HETATM   77  C   UNK     0    8679.1298663.581   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0    8659.1818658.146   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0    8657.8498658.917   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0    8659.1818656.606   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0    8656.5158658.149   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0    8656.5138656.610   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0    8655.1808655.842   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0    8655.1838658.920   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0    8653.8488656.614   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0    8652.5158655.846   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0    8651.1838656.617   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0    8652.5138654.307   0.000  0.00  0.00           C+0
CONECT    1    2   42                                                       
CONECT    2    1                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   66                                                            
CONECT    6   68                                                            
CONECT    7   47                                                            
CONECT    8   49                                                            
CONECT    9   49                                                            
CONECT   10   50   58                                                       
CONECT   11   53   57                                                       
CONECT   12   13   51                                                       
CONECT   13   12                                                            
CONECT   14   54                                                            
CONECT   15   55                                                            
CONECT   16   56                                                            
CONECT   17   53                                                            
CONECT   18   62                                                            
CONECT   19   20   24   60                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   77                                                       
CONECT   23   77                                                            
CONECT   24   19                                                            
CONECT   25   61   72                                                       
CONECT   26   73                                                            
CONECT   27   74                                                            
CONECT   28   29   75                                                       
CONECT   29   28                                                            
CONECT   30   72                                                            
CONECT   31   58                                                            
CONECT   32   48                                                            
CONECT   33   67                                                            
CONECT   34   40   78                                                       
CONECT   35   38                                                            
CONECT   36   38                                                            
CONECT   37   38   41                                                       
CONECT   38   37   39   35   36                                             
CONECT   39   38   40                                                       
CONECT   40   39   34   42                                                  
CONECT   41   42   37   76   65                                             
CONECT   42   41   43   40    1                                             
CONECT   43   42   44    3                                                  
CONECT   44   43    4   66                                                  
CONECT   45   46   50                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   67    7                                             
CONECT   48   47   49   70   32                                             
CONECT   49   48   50    8    9                                             
CONECT   50   45   49   10                                                  
CONECT   51   56   52   12                                                  
CONECT   52   51   53                                                       
CONECT   53   54   52   11   17                                             
CONECT   54   53   55   14                                                  
CONECT   55   54   56   15                                                  
CONECT   56   51   55   16                                                  
CONECT   57   58   62   11                                                  
CONECT   58   57   59   10   31                                             
CONECT   59   58   60                                                       
CONECT   60   61   59   19                                                  
CONECT   61   60   62   25                                                  
CONECT   62   57   61   18                                                  
CONECT   63   64   67                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   41                                                  
CONECT   66   65   44    5   68                                             
CONECT   67   68   63   33   47                                             
CONECT   68   67   69   66    6                                             
CONECT   69   68   70                                                       
CONECT   70   69   48                                                       
CONECT   71   72   75                                                       
CONECT   72   73   71   25   30                                             
CONECT   73   72   74   26                                                  
CONECT   74   73   75   27                                                  
CONECT   75   74   71   28                                                  
CONECT   76   41                                                            
CONECT   77   22   23                                                       
CONECT   78   79   80   34                                                  
CONECT   79   78   81                                                       
CONECT   80   78                                                            
CONECT   81   79   82   84                                                  
CONECT   82   81   83                                                       
CONECT   83   82   85                                                       
CONECT   84   81                                                            
CONECT   85   83   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  190    0
END

View in JSmol

Synonyms

Value	Source
Symplocososide Sc4	PhytoBank

Chemical Formula

C₆₁H₉₈O₂₁

Average Mass

1167.4340 Da

Monoisotopic Mass

1166.66006 Da

IUPAC Name

butyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

Traditional Name

butyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-{[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]([H])(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)C[C@H](OC(=O)\C=C(\C)CCC=C(C)C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@@H]2C(=O)OCCCC)O[C@@H](CO)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C61H98O21/c1-12-13-23-75-52(74)49-47(80-53-44(69)42(67)35(28-63)77-53)46(71)48(81-54-45(70)43(68)41(66)34(27-62)76-54)55(82-49)79-38-20-21-58(9)36(57(38,7)8)19-22-59(10)37(58)18-17-32-33-25-56(5,6)26-39(61(33,29-64)51(73)50(72)60(32,59)11)78-40(65)24-31(4)16-14-15-30(2)3/h15,17,24,33-39,41-51,53-55,62-64,66-73H,12-14,16,18-23,25-29H2,1-11H3/b31-24-/t33-,34+,35-,36-,37+,38-,39-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51+,53-,54-,55+,58-,59+,60-,61+/m0/s1

InChI Key

KEDJBUGHODJQAX-DNTIVQIWSA-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
Symplocos chinensis	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
Oligosaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Pyran
Oxane
Fatty acyl
Dicarboxylic acid or derivatives
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.53	ALOGPS
logP	3.57	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	330.51 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	295.27 m³·mol⁻¹	ChemAxon
Polarizability	128.46 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10181994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21574251

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Symplocososide F (NP0079328)

MOL for NP0079328 (Symplocososide F)

3D MOL for NP0079328 (Symplocososide F)

3D SDF for NP0079328 (Symplocososide F)

3D-SDF for NP0079328 (Symplocososide F)

PDB for NP0079328 (Symplocososide F)

3D PDB for NP0079328 (Symplocososide F)

SMILES for NP0079328 (Symplocososide F)

INCHI for NP0079328 (Symplocososide F)

Structure for NP0079328 (Symplocososide F)

3D Structure for NP0079328 (Symplocososide F)