NP-MRD: Showing NP-Card for Arganine F (NP0085039)

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Record Information

Version

2.0

Created at

2022-04-29 05:38:43 UTC

Updated at

2022-04-29 05:38:43 UTC

NP-MRD ID

NP0085039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arganine F

Description

3-({5-[(4-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 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. Arganine F is found in Argania spinosa and Diploknema butyracea. 3-({5-[(4-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507272D          

 84 93  0  0  0  0            999 V2000
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M  END

     RDKit          3D

176185  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241507272D          

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M  END
> <DATABASE_ID>
NP0085039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5C(O)CC4(C)C2(C)CC3)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H92O27/c1-23-39(80-45-38(71)40(29(64)19-75-45)81-49-43(72)57(74,21-60)22-77-49)35(68)37(70)46(78-23)82-41-32(65)28(63)18-76-48(41)84-50(73)56-12-10-51(2,3)14-25(56)24-8-9-31-52(4)15-27(62)44(83-47-36(69)34(67)33(66)30(17-58)79-47)53(5,20-59)42(52)26(61)16-55(31,7)54(24,6)11-13-56/h8,23,25-49,58-72,74H,9-22H2,1-7H3

> <INCHI_KEY>
CLNPDDMTKIPNGZ-UHFFFAOYSA-N

> <FORMULA>
C57H92O27

> <MOLECULAR_WEIGHT>
1209.336

> <EXACT_MASS>
1208.582597702

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
125.29470432878595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-3.619100367

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.972731574797418

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.530191944609573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678620610992458

> <JCHEM_POLAR_SURFACE_AREA>
433.0500000000001

> <JCHEM_REFRACTIVITY>
281.22580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -7.906 -13.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.136 -12.471   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.596 -12.471   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.826 -11.137   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.286 -11.137   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.516 -12.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.826 -13.805   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.206 -13.805   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.804 -12.471   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.596  -9.804   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.826  -8.470   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -7.136  -9.804   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -7.906  -8.470   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -7.906 -11.137   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -9.446 -11.137   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -10.216 -12.471   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -9.446 -13.805   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -10.216 -15.138   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -11.756 -15.138   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -12.526 -16.472   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -12.526 -13.805   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -14.066 -13.805   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -14.836 -15.138   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -14.210 -16.545   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -15.354 -17.576   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -16.688 -16.806   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -17.314 -18.213   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -18.153 -16.330   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -19.297 -17.360   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -16.368 -15.299   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -17.398 -14.155   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -11.756 -12.471   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -12.526 -11.137   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   65                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   61                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24   60                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   55                                                  
CONECT   29   28   30   31   51                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   34   48   49   51                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   47   29   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   28   56   57                                             
CONECT   56   55                                                            
CONECT   57   55   25   58   59                                             
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   17                                                       
CONECT   61    4   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63    2   66                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   83                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   83                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   81                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   79   81                                             
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79                                                            
CONECT   81   77   74   82                                                  
CONECT   82   81                                                            
CONECT   83   72   67   84                                                  
CONECT   84   83                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  186    0
END

View in JSmol

Synonyms

Value	Source
3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₅₇H₉₂O₂₇

Average Mass

1209.3360 Da

Monoisotopic Mass

1208.58260 Da

IUPAC Name

3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5C(O)CC4(C)C2(C)CC3)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O

InChI Identifier

InChI=1S/C57H92O27/c1-23-39(80-45-38(71)40(29(64)19-75-45)81-49-43(72)57(74,21-60)22-77-49)35(68)37(70)46(78-23)82-41-32(65)28(63)18-76-48(41)84-50(73)56-12-10-51(2,3)14-25(56)24-8-9-31-52(4)15-27(62)44(83-47-36(69)34(67)33(66)30(17-58)79-47)53(5,20-59)42(52)26(61)16-55(31,7)54(24,6)11-13-56/h8,23,25-49,58-72,74H,9-22H2,1-7H3

InChI Key

CLNPDDMTKIPNGZ-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
Argania spinosa	Plant	KNApSAcK
Diploknema butyracea	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
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Steroid
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	-0.35	ALOGPS
logP	-3.6	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	433.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	281.23 m³·mol⁻¹	ChemAxon
Polarizability	125.29 Å³	ChemAxon
Number of Rings	10	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

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

74156855

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Arganine F (NP0085039)

MOL for NP0085039 (Arganine F)

3D MOL for NP0085039 (Arganine F)

3D SDF for NP0085039 (Arganine F)

3D-SDF for NP0085039 (Arganine F)

PDB for NP0085039 (Arganine F)

3D PDB for NP0085039 (Arganine F)

SMILES for NP0085039 (Arganine F)

INCHI for NP0085039 (Arganine F)

Structure for NP0085039 (Arganine F)

3D Structure for NP0085039 (Arganine F)