Np mrd loader

Showing NP-Card for Pithecelloside (NP0336344)

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Record Information
Version2.0
Created at2024-09-11 05:48:58 UTC
Updated at2024-09-11 05:48:58 UTC
NP-MRD IDNP0336344
Secondary Accession NumbersNone
Natural Product Identification
Common NamePithecelloside
DescriptionPithecelloside 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. Based on a literature review very few articles have been published on Pithecelloside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336344 (Pithecelloside)


  Mrv2104 05262308212D          

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M  END
Download

3D MOL for NP0336344 (Pithecelloside)

Download
3D SDF for NP0336344 (Pithecelloside)

  Mrv2104 05262308212D          

 76 83  0  0  0  0            999 V2000
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 41 40  1  0  0  0  0
 42 38  1  0  0  0  0
 43 41  1  0  0  0  0
 44 39  1  0  0  0  0
 45 27  1  0  0  0  0
 46 42  1  0  0  0  0
 47 43  1  0  0  0  0
 48 44  1  0  0  0  0
 50  3  1  0  0  0  0
 50  4  1  0  0  0  0
 50 21  1  0  0  0  0
 50 37  1  0  0  0  0
 51  5  1  0  0  0  0
 51  6  1  0  0  0  0
 51 33  1  0  0  0  0
 51 36  1  0  0  0  0
 52  7  1  0  0  0  0
 52 11  1  0  0  0  0
 52 18  1  0  0  0  0
 53  8  1  0  0  0  0
 53 19  1  0  0  0  0
 53 33  1  0  0  0  0
 53 34  1  0  0  0  0
 54  9  1  0  0  0  0
 54 20  1  0  0  0  0
 54 34  1  0  0  0  0
 55 10  1  0  0  0  0
 55 22  1  0  0  0  0
 55 28  1  0  0  0  0
 55 54  1  0  0  0  0
 56 23  1  0  0  0  0
 56 29  1  0  0  0  0
 56 35  1  0  0  0  0
 56 49  1  0  0  0  0
 57 30  1  0  0  0  0
 58 31  1  0  0  0  0
 59 35  1  0  0  0  0
 60 38  1  0  0  0  0
 61 39  1  0  0  0  0
 62 40  1  0  0  0  0
 63 41  1  0  0  0  0
 64 42  1  0  0  0  0
 65 43  1  0  0  0  0
 66 45  2  0  0  0  0
 67 49  2  0  0  0  0
 68 49  1  0  0  0  0
 69 52  1  0  0  0  0
 70 24  1  0  0  0  0
 70 46  1  0  0  0  0
 71 25  1  0  0  0  0
 71 48  1  0  0  0  0
 72 26  1  0  0  0  0
 72 48  1  0  0  0  0
 73 32  1  0  0  0  0
 73 47  1  0  0  0  0
 74 37  1  0  0  0  0
 74 45  1  0  0  0  0
 75 36  1  0  0  0  0
 75 47  1  0  0  0  0
 76 44  1  0  0  0  0
 76 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/CCC(C)(O)C=C)C(=O)OC1CC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2CC1(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)24-70-46/h11,13-14,29-44,46-48,57-65,69H,1,12,15-26H2,2-10H3,(H,67,68)/b27-13+

> <INCHI_KEY>
YUSORMABKYDIFX-UVHMKAGCNA-N

> <FORMULA>
C56H88O20

> <MOLECULAR_WEIGHT>
1081.3

> <EXACT_MASS>
1080.586895234

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
117.73593351917461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
2.8183637560000028

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.89132902978756

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.426578359988528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268772380269158

> <JCHEM_POLAR_SURFACE_AREA>
321.2800000000001

> <JCHEM_REFRACTIVITY>
270.402

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336344 (Pithecelloside)
Download
PDB for NP0336344 (Pithecelloside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.053  14.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.615   6.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.089   1.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.099   3.023   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.812   1.122   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.802  -0.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.051  13.329   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.284  -1.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.284   3.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.972   1.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.053  12.765   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.615   9.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.948   8.915   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.617   0.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.950  -0.325   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.951   1.985   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.951  -2.635   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.615  11.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.618  -1.865   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.618   2.755   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.949   1.985   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.950   4.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.949   5.066   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.618 -15.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.950  -9.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.951  -7.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.948   7.376   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.617   1.985   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.283   2.755   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.952 -16.495   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.950 -11.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.285  -6.485   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.952   0.446   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.284   0.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.617   5.065   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.285  -1.865   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.616   4.295   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.285 -15.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.284 -11.875   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.619  -7.255   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.953  -6.484   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.285 -14.185   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.953  -4.945   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.618 -11.105   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.282   6.606   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.951 -13.415   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.619  -4.175   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.618  -9.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.283   5.835   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.616   2.755   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.285  -0.324   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.719  11.995   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.618  -0.325   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.284   1.986   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.951   2.756   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.283   4.296   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.951 -18.035   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.617 -11.874   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.617   6.605   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.619 -16.494   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      11.284 -13.414   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.619  -8.795   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      19.286  -7.254   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      16.619 -13.415   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      19.286  -4.175   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.616   7.375   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       7.910   7.242   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.949   6.605   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.489  10.662   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.618 -14.184   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      11.284  -8.794   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      13.951  -8.795   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      15.285  -4.944   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       3.282   5.065   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.619  -2.635   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.952 -11.875   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   27                                                            
CONECT    3   50                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   51                                                            
CONECT    7   52                                                            
CONECT    8   53                                                            
CONECT    9   54                                                            
CONECT   10   55                                                            
CONECT   11    1   52                                                       
CONECT   12   13   18                                                       
CONECT   13   12   27                                                       
CONECT   14   15   28                                                       
CONECT   15   14   34                                                       
CONECT   16   20   33                                                       
CONECT   17   19   36                                                       
CONECT   18   12   52                                                       
CONECT   19   17   53                                                       
CONECT   20   16   54                                                       
CONECT   21   29   50                                                       
CONECT   22   35   55                                                       
CONECT   23   37   56                                                       
CONECT   24   30   70                                                       
CONECT   25   31   71                                                       
CONECT   26   32   72                                                       
CONECT   27    2   13   45                                                  
CONECT   28   14   29   55                                                  
CONECT   29   21   28   56                                                  
CONECT   30   24   38   57                                                  
CONECT   31   25   39   58                                                  
CONECT   32   26   40   73                                                  
CONECT   33   16   51   53                                                  
CONECT   34   15   53   54                                                  
CONECT   35   22   56   59                                                  
CONECT   36   17   51   75                                                  
CONECT   37   23   50   74                                                  
CONECT   38   30   42   60                                                  
CONECT   39   31   44   61                                                  
CONECT   40   32   41   62                                                  
CONECT   41   40   43   63                                                  
CONECT   42   38   46   64                                                  
CONECT   43   41   47   65                                                  
CONECT   44   39   48   76                                                  
CONECT   45   27   66   74                                                  
CONECT   46   42   70   76                                                  
CONECT   47   43   73   75                                                  
CONECT   48   44   71   72                                                  
CONECT   49   56   67   68                                                  
CONECT   50    3    4   21   37                                             
CONECT   51    5    6   33   36                                             
CONECT   52    7   11   18   69                                             
CONECT   53    8   19   33   34                                             
CONECT   54    9   20   34   55                                             
CONECT   55   10   22   28   54                                             
CONECT   56   23   29   35   49                                             
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   35                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   42                                                            
CONECT   65   43                                                            
CONECT   66   45                                                            
CONECT   67   49                                                            
CONECT   68   49                                                            
CONECT   69   52                                                            
CONECT   70   24   46                                                       
CONECT   71   25   48                                                       
CONECT   72   26   48                                                       
CONECT   73   32   47                                                       
CONECT   74   37   45                                                       
CONECT   75   36   47                                                       
CONECT   76   44   46                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END

Download
3D PDB for NP0336344 (Pithecelloside)
Download
SMILES for NP0336344 (Pithecelloside)
C\C(=C/CCC(C)(O)C=C)C(=O)OC1CC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2CC1(C)C)C(O)=O
Download
INCHI for NP0336344 (Pithecelloside)
InChI=1/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)24-70-46/h11,13-14,29-44,46-48,57-65,69H,1,12,15-26H2,2-10H3,(H,67,68)/b27-13+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC56H88O20
Average Mass1081.3000 Da
Monoisotopic Mass1080.58690 Da
IUPAC Name10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
C\C(=C/CCC(C)(O)C=C)C(=O)OC1CC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2CC1(C)C)C(O)=O
InChI Identifier
InChI=1/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)24-70-46/h11,13-14,29-44,46-48,57-65,69H,1,12,15-26H2,2-10H3,(H,67,68)/b27-13+
InChI KeyYUSORMABKYDIFX-UVHMKAGCNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Oligosaccharide
    • 

  • Fatty acyl glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Oxane
    • 

  • Hydroxy acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Cyclic alcohol
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP2.82ChemAxon
pKa (Strongest Acidic)4.43ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area321.28 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity270.4 m³·mol⁻¹ChemAxon
Polarizability117.74 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available