NP-MRD: Showing NP-Card for Anemoside B4 (NP0140659)

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Record Information

Version

2.0

Created at

2022-06-29 21:45:23 UTC

Updated at

2022-06-29 21:45:23 UTC

NP-MRD ID

NP0140659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anemoside B4

Description

Anemoside B4 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. Anemoside B4 is found in Anemone cernua. Anemoside B4 was first documented in 2021 (PMID: 34890366). Based on a literature review a small amount of articles have been published on Anemoside B4 (PMID: 35726706) (PMID: 35620517) (PMID: 35606807) (PMID: 35573396).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223452D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223452D          

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M  END
> <DATABASE_ID>
NP0140659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H]([C@H]4[C@H]4CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20-76-53)84-51-44(72)40(68)36(64)25(4)79-51/h24-53,60-74H,1,9-22H2,2-8H3/t24-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55-,56-,57+,58+,59-/m0/s1

> <INCHI_KEY>
OUHBKBTZUPLIIA-QEEGUAPESA-N

> <FORMULA>
C59H96O26

> <MOLECULAR_WEIGHT>
1221.391

> <EXACT_MASS>
1220.618983211

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
127.3814235397027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,18R,19R)-17-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-1.268287877333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.082262483505382

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.672254207459833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029821505

> <JCHEM_POLAR_SURFACE_AREA>
412.82000000000005

> <JCHEM_REFRACTIVITY>
287.4346999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,18R,19R)-17-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0     -11.775  -7.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.699  -9.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.228  -8.827   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.152 -10.059   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.547 -11.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.018 -11.659   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.094 -10.428   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -12.414 -13.076   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.885 -13.260   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.961 -12.028   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.432 -12.212   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.827 -13.628   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.751 -14.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.280 -14.676   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -11.204 -15.908   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.146 -16.277   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.298 -13.813   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.374 -12.581   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.845 -12.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.240 -14.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.711 -14.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.787 -13.133   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.392 -11.717   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.921 -11.533   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.468 -10.485   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.061 -10.670   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.666 -12.086   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.985  -9.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.484  -9.094   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.346  -7.561   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.762  -6.956   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.775  -8.116   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.315  -8.139   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.105  -6.817   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.645  -6.841   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.395  -8.186   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.935  -8.209   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.725  -6.888   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.265  -6.911   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.014  -8.256   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.224  -9.578   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.684  -9.555   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.894 -10.876   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.354 -10.853   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.605  -9.508   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.065  -9.484   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.275 -10.806   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.735 -10.783   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.814 -10.830   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.742 -11.042   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.518 -10.414   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.254 -11.118   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.603 -11.861   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.554  -8.280   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.344  -6.958   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.595  -5.613   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.385  -4.291   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.925  -4.314   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.674  -5.659   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      15.884  -6.981   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.715  -2.992   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      13.635  -2.946   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.055  -5.589   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      11.305  -4.244   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.765  -4.221   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.016  -2.875   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.806  -1.553   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.346  -1.577   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      12.095  -2.922   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      12.136  -0.255   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       9.056  -0.208   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.476  -2.852   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.975  -5.542   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       8.185  -6.864   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.105  -5.454   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.577  -5.001   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.977  -4.407   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       0.742 -13.318   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -1.106 -15.782   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -4.164 -15.413   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -10.565 -10.612   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -9.641  -9.380   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -15.471 -12.707   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -16.681  -9.875   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -14.833  -7.411   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   85                                                  
CONECT    4    3    5   84                                                  
CONECT    5    4    6   83                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   81                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   80                                                  
CONECT   21   20   22   79                                                  
CONECT   22   21   23   78                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   48                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   75                                                  
CONECT   32   31   28   33                                                  
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   42   74                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   54                                                  
CONECT   41   40   42   51   52                                             
CONECT   42   41   37   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   36   46   50                                             
CONECT   46   45   33   47   49                                             
CONECT   47   46   48                                                       
CONECT   48   47   28                                                       
CONECT   49   46                                                            
CONECT   50   45                                                            
CONECT   51   41                                                            
CONECT   52   41   53                                                       
CONECT   53   52                                                            
CONECT   54   40   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66   73                                                  
CONECT   66   65   67   72                                                  
CONECT   67   66   68   71                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68   64                                                       
CONECT   70   68                                                            
CONECT   71   67                                                            
CONECT   72   66                                                            
CONECT   73   65                                                            
CONECT   74   37                                                            
CONECT   75   31   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   22                                                            
CONECT   79   21                                                            
CONECT   80   20                                                            
CONECT   81   10   82                                                       
CONECT   82   81                                                            
CONECT   83    5                                                            
CONECT   84    4                                                            
CONECT   85    3                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₉H₉₆O₂₆

Average Mass

1221.3910 Da

Monoisotopic Mass

1220.61898 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H]([C@H]4[C@H]4CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20-76-53)84-51-44(72)40(68)36(64)25(4)79-51/h24-53,60-74H,1,9-22H2,2-8H3/t24-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55-,56-,57+,58+,59-/m0/s1

InChI Key

OUHBKBTZUPLIIA-QEEGUAPESA-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
Anemone cernua	LOTUS Database	35616633

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
18-oxosteroid
Oxosteroid
Steroid
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Organic oxide
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

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

30783485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71307558

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li X, Zhou X, Liu J, Zhang J, Feng Y, Wang F, He Y, Wan A, Filipczak N, Yalamarty SSK, Jin Y, Torchilin VP: Liposomal Co-delivery of PD-L1 siRNA/Anemoside B4 for Enhanced Combinational Immunotherapeutic Effect. ACS Appl Mater Interfaces. 2022 Jun 29;14(25):28439-28454. doi: 10.1021/acsami.2c01123. Epub 2022 Jun 21. [PubMed:35726706 ]
Shan D, Qu P, Zhong C, He L, Zhang Q, Zhong G, Hu W, Feng Y, Yang S, Yang XF, Yu J: Anemoside B4 Inhibits Vascular Smooth Muscle Cell Proliferation, Migration, and Neointimal Hyperplasia. Front Cardiovasc Med. 2022 May 10;9:907490. doi: 10.3389/fcvm.2022.907490. eCollection 2022. [PubMed:35620517 ]
Zhong J, Tan L, Chen M, He C: Pharmacological activities and molecular mechanisms of Pulsatilla saponins. Chin Med. 2022 May 23;17(1):59. doi: 10.1186/s13020-022-00613-8. [PubMed:35606807 ]
Lu M, Hu F, Bi Y, Ma T, Diao Q, Jiang L, Tu Y: Effects of Anemoside B4 on Diarrhea Incidence, Serum Indices, and Fecal Microbial of Suckling Calves. Front Vet Sci. 2022 Apr 28;9:851865. doi: 10.3389/fvets.2022.851865. eCollection 2022. [PubMed:35573396 ]
He X, Tang J, Yan HZ, Wang JX, Li HQ, Duan XW, Yu SY, Hou XL, Liao GB, Liu W: Anemoside B4 sensitizes human colorectal cancer to fluorouracil-based chemotherapy through src-mediated cell apoptosis. Aging (Albany NY). 2021 Dec 10;13(23):25365-25376. doi: 10.18632/aging.203751. Epub 2021 Dec 10. [PubMed:34890366 ]

Showing NP-Card for Anemoside B4 (NP0140659)

MOL for NP0140659 (Anemoside B4)

3D MOL for NP0140659 (Anemoside B4)

3D SDF for NP0140659 (Anemoside B4)

3D-SDF for NP0140659 (Anemoside B4)

PDB for NP0140659 (Anemoside B4)

3D PDB for NP0140659 (Anemoside B4)

SMILES for NP0140659 (Anemoside B4)

INCHI for NP0140659 (Anemoside B4)

Structure for NP0140659 (Anemoside B4)

3D Structure for NP0140659 (Anemoside B4)