NP-MRD: Showing NP-Card for Agavasaponin H (NP0084579)

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Record Information

Version

1.0

Created at

2022-04-29 05:16:49 UTC

Updated at

2022-04-29 05:16:50 UTC

NP-MRD ID

NP0084579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agavasaponin H

Description

Agavasaponin H, also known as agavoside H, belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Agavasaponin H is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, agavasaponin H has been detected, but not quantified in, green vegetables. Agavasaponin H is found in Agave americana . It was first documented in 2000 (PMID: 11413487). This could make agavasaponin H a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307192D          

105116  0  0  0  0            999 V2000
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M  END

     RDKit          3D

217228  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307192D          

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M  END
> <DATABASE_ID>
NP0084579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C3OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C68H112O37/c1-22(20-91-59-49(85)44(80)41(77)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-63-52(88)46(82)55(35(18-71)98-63)101-64-53(89)47(83)56(36(19-72)99-64)102-65-58(104-60-48(84)40(76)31(73)21-92-60)57(42(78)34(17-70)97-65)103-62-51(87)45(81)54(25(4)94-62)100-61-50(86)43(79)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3

> <INCHI_KEY>
IMDVEXVWVKJLBU-UHFFFAOYSA-N

> <FORMULA>
C68H112O37

> <MOLECULAR_WEIGHT>
1521.5947

> <EXACT_MASS>
1520.688244598

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
156.09851953435856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-10-one

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-6.167796642666668

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.783455436380374

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38881798574455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854878574392167

> <JCHEM_POLAR_SURFACE_AREA>
580.3500000000004

> <JCHEM_REFRACTIVITY>
341.4623999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-10-one

> <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      -2.985   6.959   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.027   2.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.654   7.665   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.707   9.468   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.015   3.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.279   2.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.339   7.432   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.808   7.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.638   4.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.076   3.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.545   3.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.309   5.434   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.782   6.361   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.509   6.707   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.484   3.201   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.285   0.769   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.409   6.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.812  -0.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.172   3.487   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.306   4.641   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.290  -1.646   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.976   5.419   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.179   3.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.741   8.905   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.619   8.227   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.251   6.192   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.694   5.120   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.190   5.852   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.102   4.612   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.660   5.683   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.202  -2.886   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.180   5.929   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.294   2.309   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.321   5.067   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.431   1.398   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.553   2.076   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.953   3.032   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.509   4.425   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.360  10.316   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.733  -2.717   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.632   3.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.851   5.237   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.448  11.556   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.640   4.611   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.062   7.156   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.580   2.978   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.847  -0.575   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.351  -1.306   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.311   5.389   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.917  11.387   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.443   5.745   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.668   4.219   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.316  -0.744   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.150   8.396   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.961   1.568   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.466   0.836   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.764   3.996   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.145   2.585   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.973   4.626   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.439  -0.066   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.299   9.976   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.913   5.576   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      15.137   4.049   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      19.404   0.497   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.615   2.416   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.633   4.781   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.041   4.272   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.029   4.671   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -9.614  -0.009   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      21.878   6.138   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      13.282  -0.182   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      21.259   4.728   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      24.584  -4.297   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       5.335   1.621   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      36.891  10.485   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      27.645  -3.958   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -10.961   2.294   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      26.470   6.647   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      35.066  12.967   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -10.978   5.374   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      32.592   7.325   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      19.111   3.148   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      22.759  -1.815   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      28.882  -1.137   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -8.320   6.929   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      32.005  12.628   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      31.356   4.505   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      17.286   5.629   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      19.698  -2.155   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       0.131   3.420   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -5.643   5.404   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      24.908  -0.235   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      33.211   8.736   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      28.001   6.817   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      14.225   5.290   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -6.964   3.086   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      23.702   3.657   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      14.519   2.639   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      20.023   1.907   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      30.768   9.807   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      17.874   0.327   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      23.996   1.005   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      28.294   4.165   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      27.057   1.345   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       1.648   6.082   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   66                                                            
CONECT    6   67                                                            
CONECT    7    8   26                                                       
CONECT    8    7   28                                                       
CONECT    9   12   22                                                       
CONECT   10   11   27                                                       
CONECT   11   10   66                                                       
CONECT   12    9   68                                                       
CONECT   13   26   27                                                       
CONECT   14   30   32                                                       
CONECT   15   29   37                                                       
CONECT   16   33   69                                                       
CONECT   17   34   70                                                       
CONECT   18   35   71                                                       
CONECT   19   36   72                                                       
CONECT   20   22   91                                                       
CONECT   21   31   92                                                       
CONECT   22    1    9   20                                                  
CONECT   23    2   38   68                                                  
CONECT   24    3   39   93                                                  
CONECT   25    4   54   94                                                  
CONECT   26    7   13   66                                                  
CONECT   27   10   13   95                                                  
CONECT   28    8   29   30                                                  
CONECT   29   15   28   66                                                  
CONECT   30   14   28   67                                                  
CONECT   31   21   40   73                                                  
CONECT   32   14   38  105                                                  
CONECT   33   16   41   96                                                  
CONECT   34   17   42   97                                                  
CONECT   35   18   55   98                                                  
CONECT   36   19   56   99                                                  
CONECT   37   15   67   74                                                  
CONECT   38   23   32   67                                                  
CONECT   39   24   43   75                                                  
CONECT   40   31   48   76                                                  
CONECT   41   33   44   77                                                  
CONECT   42   34   57   78                                                  
CONECT   43   39   50   79                                                  
CONECT   44   41   49   80                                                  
CONECT   45   51   54   81                                                  
CONECT   46   52   55   82                                                  
CONECT   47   53   56   83                                                  
CONECT   48   40   60   84                                                  
CONECT   49   44   59   85                                                  
CONECT   50   43   61   86                                                  
CONECT   51   45   62   87                                                  
CONECT   52   46   63   88                                                  
CONECT   53   47   64   89                                                  
CONECT   54   25   45  100                                                  
CONECT   55   35   46  101                                                  
CONECT   56   36   47  102                                                  
CONECT   57   42   58  103                                                  
CONECT   58   57   65  104                                                  
CONECT   59   49   91   96                                                  
CONECT   60   48   92  104                                                  
CONECT   61   50   93  100                                                  
CONECT   62   51   94  103                                                  
CONECT   63   52   95   98                                                  
CONECT   64   53   99  101                                                  
CONECT   65   58   97  102                                                  
CONECT   66    5   11   26   29                                             
CONECT   67    6   30   37   38                                             
CONECT   68   12   23   90  105                                             
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   31                                                            
CONECT   74   37                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
CONECT   82   46                                                            
CONECT   83   47                                                            
CONECT   84   48                                                            
CONECT   85   49                                                            
CONECT   86   50                                                            
CONECT   87   51                                                            
CONECT   88   52                                                            
CONECT   89   53                                                            
CONECT   90   68                                                            
CONECT   91   20   59                                                       
CONECT   92   21   60                                                       
CONECT   93   24   61                                                       
CONECT   94   25   62                                                       
CONECT   95   27   63                                                       
CONECT   96   33   59                                                       
CONECT   97   34   65                                                       
CONECT   98   35   63                                                       
CONECT   99   36   64                                                       
CONECT  100   54   61                                                       
CONECT  101   55   64                                                       
CONECT  102   56   65                                                       
CONECT  103   57   62                                                       
CONECT  104   58   60                                                       
CONECT  105   32   68                                                       
MASTER        0    0    0    0    0    0    0    0  105    0  232    0
END

View in JSmol

Synonyms

Value	Source
Agavoside H	HMDB

Chemical Formula

C₆₈H₁₁₂O₃₇

Average Mass

1521.5947 Da

Monoisotopic Mass

1520.68824 Da

IUPAC Name

16-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-10-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C3OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C68H112O37/c1-22(20-91-59-49(85)44(80)41(77)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-63-52(88)46(82)55(35(18-71)98-63)101-64-53(89)47(83)56(36(19-72)99-64)102-65-58(104-60-48(84)40(76)31(73)21-92-60)57(42(78)34(17-70)97-65)103-62-51(87)45(81)54(25(4)94-62)100-61-50(86)43(79)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3

InChI Key

IMDVEXVWVKJLBU-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, 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
Agave americana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Furostane-skeleton
Oligosaccharide
22-hydroxysteroid
Diterpenoid
Hydroxysteroid
12-oxosteroid
Oxosteroid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Fatty acyl
Tetrahydrofuran
Secondary alcohol
Ketone
Hemiacetal
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	-0.94	ALOGPS
logP	-6.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	37	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	580.35 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	341.46 m³·mol⁻¹	ChemAxon
Polarizability	156.1 Å³	ChemAxon
Number of Rings	12	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

HMDB0033715

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011834

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73116248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]

Showing NP-Card for Agavasaponin H (NP0084579)

MOL for NP0084579 (Agavasaponin H)

3D MOL for NP0084579 (Agavasaponin H)

3D SDF for NP0084579 (Agavasaponin H)

3D-SDF for NP0084579 (Agavasaponin H)

PDB for NP0084579 (Agavasaponin H)

3D PDB for NP0084579 (Agavasaponin H)

SMILES for NP0084579 (Agavasaponin H)

INCHI for NP0084579 (Agavasaponin H)

Structure for NP0084579 (Agavasaponin H)

3D Structure for NP0084579 (Agavasaponin H)