NP-MRD: Showing NP-Card for Pitheduloside K (NP0335124)

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Record Information

Version

2.0

Created at

2024-09-10 23:59:38 UTC

Updated at

2024-09-10 23:59:38 UTC

NP-MRD ID

NP0335124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pitheduloside K

Description

Pitheduloside K 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 Pitheduloside K.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302312D          

 74 82  0  0  0  0            999 V2000
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M  END


  Mrv2104 05262302312D          

 74 82  0  0  0  0            999 V2000
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 46  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 44 52  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 52 73  1  0  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 72  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
 61 66  1  0  0  0  0
 62 63  1  0  0  0  0
 62 67  1  0  0  0  0
 63 64  1  0  0  0  0
 63 68  1  0  0  0  0
 64 65  1  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 65 70  1  0  0  0  0
 66 67  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-67-42/h8,23-45,53-64H,9-21H2,1-7H3,(H,65,66)

> <INCHI_KEY>
AZFFBGWLLZUTDW-UHFFFAOYNA-N

> <FORMULA>
C52H84O22

> <MOLECULAR_WEIGHT>
1061.222

> <EXACT_MASS>
1060.545424345

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
111.86223833783222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <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]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-hydroxy-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>
-0.45865033233333247

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.871200859901665

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.608656363453099

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648965020206513

> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003

> <JCHEM_REFRACTIVITY>
252.8682000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <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]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-hydroxy-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

$$$$

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      -0.830  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.830  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.502   0.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.502  -2.694   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.165  -2.694   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.836  -1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.486  -3.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.493  -3.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.836  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.171  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.171   0.386   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.503  -1.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.503  -0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.838   0.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.171   1.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.838   1.924   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.173  -0.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.503   2.696   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.173   2.696   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.505   0.386   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.505   1.924   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.840  -0.386   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.840   2.694   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.240   0.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.173   4.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.840   4.234   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.505   5.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.496   6.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.517   6.184   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.100  -0.227   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.500   1.808   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.497  -1.924   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.497  -0.384   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.832  -2.694   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.832   0.386   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.166  -0.384   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.166  -1.924   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.498   0.386   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.498  -2.694   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.832  -4.234   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.166  -5.004   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.498  -4.234   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.166  -6.544   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.833  -5.004   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.833  -6.546   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.498  -7.314   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.165  -7.316   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.498  -8.856   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.832  -7.316   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.836   1.156   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.838  -1.156   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.165  -4.236   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.498   6.546   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.498   5.006   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.166   4.236   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.832   5.006   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.832   6.544   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.166   7.316   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.166   8.856   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.497   7.316   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.497   4.236   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.830   7.316   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.502   6.546   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.502   5.006   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.830   4.236   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.165   5.006   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.165   6.546   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.836   7.316   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       1.836   4.236   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.830   2.696   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -4.832   1.926   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -6.166   2.696   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -11.500  -5.006   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       5.273  -1.718   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    9                                                       
CONECT    4    2    6    7    8                                             
CONECT    5    2   32                                                       
CONECT    6    4    9   10                                                  
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    3    6   11   50                                             
CONECT   10    6   12                                                       
CONECT   11    9   13   15                                                  
CONECT   12   10   13                                                       
CONECT   13   11   12   14   74                                             
CONECT   14   13   16   17   51                                             
CONECT   15   11   18                                                       
CONECT   16   14   18   19                                                  
CONECT   17   14   20                                                       
CONECT   18   15   16                                                       
CONECT   19   16   21   25                                                  
CONECT   20   17   21   22                                                  
CONECT   21   19   20   23   24                                             
CONECT   22   20                                                            
CONECT   23   21   26                                                       
CONECT   24   21   30   31                                                  
CONECT   25   19   27                                                       
CONECT   26   23   27                                                       
CONECT   27   25   26   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24                                                            
CONECT   31   24                                                            
CONECT   32    5   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32   37   40                                                  
CONECT   35   33   36   71                                                  
CONECT   36   35   37   38                                                  
CONECT   37   34   36   39                                                  
CONECT   38   36                                                            
CONECT   39   37                                                            
CONECT   40   34   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   44                                                       
CONECT   43   41   46   49                                                  
CONECT   44   42   45   52                                                  
CONECT   45   44   46   47                                                  
CONECT   46   43   45   48                                                  
CONECT   47   45                                                            
CONECT   48   46                                                            
CONECT   49   43                                                            
CONECT   50    9                                                            
CONECT   51   14                                                            
CONECT   52   44   73                                                       
CONECT   53   54   58                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   72                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   60                                                  
CONECT   58   53   57   59                                                  
CONECT   59   58                                                            
CONECT   60   57                                                            
CONECT   61   56   66                                                       
CONECT   62   63   67                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   70                                                  
CONECT   66   61   65   67                                                  
CONECT   67   62   66                                                       
CONECT   68   63                                                            
CONECT   69   64                                                            
CONECT   70   65                                                            
CONECT   71   35   72                                                       
CONECT   72   55   71                                                       
CONECT   73   52                                                            
CONECT   74   13                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₈₄O₂₂

Average Mass

1061.2220 Da

Monoisotopic Mass

1060.54542 Da

IUPAC Name

10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-hydroxy-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 Name

10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-hydroxy-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 Number

Not Available

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-67-42/h8,23-45,53-64H,9-21H2,1-7H3,(H,65,66)

InChI Key

AZFFBGWLLZUTDW-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This 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.

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
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.46	ChemAxon
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	353.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	252.87 m³·mol⁻¹	ChemAxon
Polarizability	111.86 Å³	ChemAxon
Number of Rings	9	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pitheduloside K (NP0335124)

MOL for NP0335124 (Pitheduloside K)

3D MOL for NP0335124 (Pitheduloside K)

3D SDF for NP0335124 (Pitheduloside K)

3D-SDF for NP0335124 (Pitheduloside K)

PDB for NP0335124 (Pitheduloside K)

3D PDB for NP0335124 (Pitheduloside K)

SMILES for NP0335124 (Pitheduloside K)

INCHI for NP0335124 (Pitheduloside K)

Structure for NP0335124 (Pitheduloside K)

3D Structure for NP0335124 (Pitheduloside K)