Np mrd loader

Showing NP-Card for Funkioside C (NP0047946)

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Record Information
Version2.0
Created at2022-03-17 20:48:31 UTC
Updated at2022-03-17 20:48:32 UTC
NP-MRD IDNP0047946
Secondary Accession NumbersNone
Natural Product Identification
Common NameFunkioside C
DescriptionFunkioside C 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. Funkioside C is found in Polygonatum kingianum and Solanum incanum. Funkioside C is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047946 (Funkioside C)


  Mrv0541 02241215102D          

 52 59  0  0  0  0            999 V2000
   -0.3321   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -2.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 43 47  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 50  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
Download

3D MOL for NP0047946 (Funkioside C)

Download
3D SDF for NP0047946 (Funkioside C)

  Mrv0541 02241215102D          

 52 59  0  0  0  0            999 V2000
   -0.3321   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0965   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2402   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0240   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5094    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7150    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2966    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -2.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4757   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 50  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h5,18-19,21-36,40-46H,6-17H2,1-4H3

> <INCHI_KEY>
OBVNUYXMOLOYPW-UHFFFAOYSA-N

> <FORMULA>
C39H62O13

> <MOLECULAR_WEIGHT>
738.9018

> <EXACT_MASS>
738.41904207

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
80.5939241043308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.385634162666664

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485986738687433

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939747208678824

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
185.09250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047946 (Funkioside C)
Download
PDB for NP0047946 (Funkioside C)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.620  -1.980   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.620  -3.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.712  -4.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.047  -3.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.047  -1.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.712  -1.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.379  -4.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.714  -3.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.714  -1.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.379  -1.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.048  -1.210   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.048   0.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.714   1.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.379   0.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.511  -1.688   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.418  -0.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.511   0.805   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.883   0.035   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.883   1.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.418   2.050   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.290   0.948   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.721   3.107   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.966   4.011   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.535   1.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.373   3.384   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.620   4.290   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.943   3.515   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.208   1.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.047  -0.440   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.955  -4.290   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.289  -3.520   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.289  -1.980   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.621  -1.210   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.956  -1.980   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.956  -3.520   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.621  -4.290   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.291  -1.210   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.621   0.330   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.955  -1.210   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.180  -0.576   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.286  -1.646   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.767  -1.210   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.139   0.271   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.033   1.357   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.552   0.917   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -11.405   2.837   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -13.620   0.697   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -12.876  -2.293   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.917  -3.140   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -10.286   3.910   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.291  -4.290   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.625  -3.520   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   29                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   28                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   12   16   20                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   17   19   27                                                  
CONECT   21   19   24                                                       
CONECT   22   19   23                                                       
CONECT   23   22   25                                                       
CONECT   24   21   25                                                       
CONECT   25   23   24   26                                                  
CONECT   26   25                                                            
CONECT   27   20                                                            
CONECT   28   12                                                            
CONECT   29    5                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36   51                                                  
CONECT   36   31   35                                                       
CONECT   37   34   40                                                       
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   37   41   45                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   40   44                                                       
CONECT   46   44   50                                                       
CONECT   47   43                                                            
CONECT   48   42                                                            
CONECT   49   41                                                            
CONECT   50   46                                                            
CONECT   51   35   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

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3D PDB for NP0047946 (Funkioside C)
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SMILES for NP0047946 (Funkioside C)
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
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INCHI for NP0047946 (Funkioside C)
InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h5,18-19,21-36,40-46H,6-17H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC39H62O13
Average Mass738.9018 Da
Monoisotopic Mass738.41904 Da
IUPAC Name2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number60454-77-5
SMILES
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h5,18-19,21-36,40-46H,6-17H2,1-4H3
InChI KeyOBVNUYXMOLOYPW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Capsicum annuumFooDB
Polygonatum kingianumLOTUS Database
Solanum incanumLOTUS Database
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal saponins  
Alternative Parents
Substituents
  • Steroidal saponin
    • 

  • Triterpenoid
    • 

  • Spirostane skeleton
    • 

  • Delta-5-steroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Ketal
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.62ALOGPS
logP1.39ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area196.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity185.09 m³·mol⁻¹ChemAxon
Polarizability80.59 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012735  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14408728  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available