NP-MRD: Showing NP-Card for Agavasaponin E (NP0084578)

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Record Information

Version

1.0

Created at

2022-04-29 05:16:48 UTC

Updated at

2022-04-29 05:16:48 UTC

NP-MRD ID

NP0084578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agavasaponin E

Description

Cajanone belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. Thus, cajanone is considered to be a flavonoid lipid molecule. Cajanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Cajanone has been detected, but not quantified in, pigeon pea and pulses. Agavasaponin E is found in Agave americana . This could make cajanone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307222D          

 93104  0  0  0  0            999 V2000
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M  END

     RDKit          3D

193204  0  0  0  0  0  0  0  0999 V2000
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  Mrv0541 05061307222D          

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    7.6913    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2420   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0084578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3

> <INCHI_KEY>
HYUWBRLXQLHDHD-UHFFFAOYSA-N

> <FORMULA>
C62H100O31

> <MOLECULAR_WEIGHT>
1341.4388

> <EXACT_MASS>
1340.624856482

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
138.5888418002237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <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)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-3.2352574246666634

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.009125638790147

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61361062022211

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833699255819115

> <JCHEM_POLAR_SURFACE_AREA>
469.9700000000003

> <JCHEM_REFRACTIVITY>
305.5389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e+00 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)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-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      -1.028   7.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.394   5.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.884  -1.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.352  -4.545   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.437   6.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.685   6.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.974  10.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.436  10.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.467   6.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.512   6.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.975   6.409   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.987   6.594   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.357   9.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.112   9.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.900   6.230   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.585  -2.150   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.051   2.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.583   5.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.035   8.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.271   2.247   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.491   7.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.626   6.952   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.193  -2.810   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.043  -3.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.820   9.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.203   7.875   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.745   8.893   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.591   7.606   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.208   8.803   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.962   3.623   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.744   9.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.276  -0.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.742   4.015   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.891   4.373   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.362   6.141   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.994   7.659   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.039  -4.097   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.116   4.910   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.814  -0.685   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.348  -5.473   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.272  -1.703   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.971   5.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.046   1.710   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.578   4.820   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.811  -5.563   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.426  -0.416   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.124   6.767   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.509   1.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.581  -3.079   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.279   4.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.738   3.086   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.505   0.692   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.659   1.978   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.887   3.444   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.965  -4.276   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.888  -0.506   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.587   6.678   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.663   2.907   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.121   1.889   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.128   7.696   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.516   7.427   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.531   8.035   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      27.431  -3.437   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.513   2.549   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      26.120   5.838   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      35.500   3.712   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       7.671   4.764   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      40.577  -4.008   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      33.807   6.286   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      29.660  -1.971   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      39.194  -6.760   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      35.809  -1.613   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      21.508   5.570   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      24.893   0.423   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      30.732   6.107   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      36.119  -6.939   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      34.117   0.960   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      19.815   8.143   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      21.818   0.244   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      31.734   2.157   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       2.555   9.226   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      36.656  -2.900   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      31.197  -1.882   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      16.741   7.964   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      26.430   0.513   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      16.896   5.301   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      22.354   4.283   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      34.427  -4.366   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      20.125   2.818   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      26.275   3.175   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      31.042   0.781   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      29.350   3.354   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       4.222   9.411   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   60                                                            
CONECT    6   61                                                            
CONECT    7    8   25                                                       
CONECT    8    7   27                                                       
CONECT    9   12   21                                                       
CONECT   10   11   26                                                       
CONECT   11   10   60                                                       
CONECT   12    9   62                                                       
CONECT   13   25   26                                                       
CONECT   14   29   31                                                       
CONECT   15   28   35                                                       
CONECT   16   32   63                                                       
CONECT   17   33   64                                                       
CONECT   18   34   65                                                       
CONECT   19   21   81                                                       
CONECT   20   30   80                                                       
CONECT   21    1    9   19                                                  
CONECT   22    2   36   62                                                  
CONECT   23    3   37   82                                                  
CONECT   24    4   49   83                                                  
CONECT   25    7   13   60                                                  
CONECT   26   10   13   84                                                  
CONECT   27    8   28   29                                                  
CONECT   28   15   27   60                                                  
CONECT   29   14   27   61                                                  
CONECT   30   20   38   66                                                  
CONECT   31   14   36   93                                                  
CONECT   32   16   39   85                                                  
CONECT   33   17   50   86                                                  
CONECT   34   18   51   87                                                  
CONECT   35   15   61   67                                                  
CONECT   36   22   31   61                                                  
CONECT   37   23   40   68                                                  
CONECT   38   30   44   69                                                  
CONECT   39   32   52   70                                                  
CONECT   40   37   45   71                                                  
CONECT   41   46   49   72                                                  
CONECT   42   47   50   73                                                  
CONECT   43   48   51   74                                                  
CONECT   44   38   54   75                                                  
CONECT   45   40   55   76                                                  
CONECT   46   41   56   77                                                  
CONECT   47   42   57   78                                                  
CONECT   48   43   58   79                                                  
CONECT   49   24   41   88                                                  
CONECT   50   33   42   89                                                  
CONECT   51   34   43   90                                                  
CONECT   52   39   53   91                                                  
CONECT   53   52   59   92                                                  
CONECT   54   44   80   92                                                  
CONECT   55   45   82   88                                                  
CONECT   56   46   83   91                                                  
CONECT   57   47   84   86                                                  
CONECT   58   48   87   89                                                  
CONECT   59   53   85   90                                                  
CONECT   60    5   11   25   28                                             
CONECT   61    6   29   35   36                                             
CONECT   62   12   22   81   93                                             
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   30                                                            
CONECT   67   35                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   48                                                            
CONECT   80   20   54                                                       
CONECT   81   19   62                                                       
CONECT   82   23   55                                                       
CONECT   83   24   56                                                       
CONECT   84   26   57                                                       
CONECT   85   32   59                                                       
CONECT   86   33   57                                                       
CONECT   87   34   58                                                       
CONECT   88   49   55                                                       
CONECT   89   50   58                                                       
CONECT   90   51   59                                                       
CONECT   91   52   56                                                       
CONECT   92   53   54                                                       
CONECT   93   31   62                                                       
MASTER        0    0    0    0    0    0    0    0   93    0  208    0
END

View in JSmol

Synonyms

Value	Source
7-[2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9ci	HMDB
Agavesaponin e	HMDB
Agaveside e	HMDB
Agavoside e	HMDB

Chemical Formula

C₆₂H₁₀₀O₃₁

Average Mass

1341.4388 Da

Monoisotopic Mass

1340.62486 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)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3

InChI Key

HYUWBRLXQLHDHD-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 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

3'-prenylated isoflavanones

Alternative Parents

Substituents

3'-prenylated isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Resorcinol
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050495 )

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	-0.38	ALOGPS
logP	-3.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	469.97 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	305.54 m³·mol⁻¹	ChemAxon
Polarizability	138.59 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

HMDB0033804

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011967

KNApSAcK ID

C00009560

Chemspider ID

288223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

325518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Agavasaponin E (NP0084578)

MOL for NP0084578 (Agavasaponin E)

3D MOL for NP0084578 (Agavasaponin E)

3D SDF for NP0084578 (Agavasaponin E)

3D-SDF for NP0084578 (Agavasaponin E)

PDB for NP0084578 (Agavasaponin E)

3D PDB for NP0084578 (Agavasaponin E)

SMILES for NP0084578 (Agavasaponin E)

INCHI for NP0084578 (Agavasaponin E)

Structure for NP0084578 (Agavasaponin E)

3D Structure for NP0084578 (Agavasaponin E)