Np mrd loader

Showing NP-Card for Taraxasterol palmitate (NP0048347)

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Record Information
Version2.0
Created at2022-03-17 20:55:01 UTC
Updated at2022-03-17 20:55:01 UTC
NP-MRD IDNP0048347
Secondary Accession NumbersNone
Natural Product Identification
Common NameTaraxasterol palmitate
DescriptionTaraxasterol palmitate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Taraxasterol palmitate is found in Eupatorium fortunei, Ixeridium gracile, Montanoa leucantha and Sinacalia tangutica. Taraxasterol palmitate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048347 (Taraxasterol palmitate)


  Mrv0541 02241218442D          

 48 52  0  0  0  0            999 V2000
    0.9116    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -1.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -3.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3444   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0420   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5631   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
Download

3D MOL for NP0048347 (Taraxasterol palmitate)

Download
3D SDF for NP0048347 (Taraxasterol palmitate)

  Mrv0541 02241218442D          

 48 52  0  0  0  0            999 V2000
    0.9116    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7339    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3011    0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7339   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3024   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(=C)CCC4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3

> <INCHI_KEY>
DXQGVZZURAURRK-UHFFFAOYSA-N

> <FORMULA>
C46H80O2

> <MOLECULAR_WEIGHT>
665.1262

> <EXACT_MASS>
664.615831804

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
88.59936331526758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl hexadecanoate

> <ALOGPS_LOGP>
10.15

> <JCHEM_LOGP>
14.369100383333333

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705184907941

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
204.49970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048347 (Taraxasterol palmitate)
Download
PDB for NP0048347 (Taraxasterol palmitate)
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       1.702   4.862   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.567   3.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.162   2.512   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.567   3.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.890  -0.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.971   1.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.755   1.945   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.216   1.702   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.188   2.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.970   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.673   2.350   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.673   3.890   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.458   4.782   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.079   4.133   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.079   5.754   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.214   0.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.295   1.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.998   2.593   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.621   1.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.621   0.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.324  -0.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.134   0.162   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.350  -0.891   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.216  -2.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.674  -2.431   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.971  -3.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.349  -2.431   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.565  -3.404   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.970  -1.054   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.349  -0.891   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.078   0.567   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.187  -5.754   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.187  -4.134   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.376  -3.647   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.566  -4.134   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.998  -3.242   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.513  -4.134   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.026  -3.242   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.540  -4.134   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.053  -3.242   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.567  -4.134   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.081  -3.242   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.486  -4.134   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.973  -3.242   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.459  -4.134   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.945  -3.242   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.431  -4.134   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.918  -3.242   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   19                                             
CONECT    4    3                                                            
CONECT    5    6   23   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9   22                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    1   13   15   18                                             
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   11   16   18                                                  
CONECT   18   14   17   19                                                  
CONECT   19    3   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    8   21   23                                                  
CONECT   23    5   22   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   33                                                       
CONECT   29   30                                                            
CONECT   30    5   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   28   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

Download
3D PDB for NP0048347 (Taraxasterol palmitate)
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SMILES for NP0048347 (Taraxasterol palmitate)
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(=C)CCC4(C)CCC32C)C1(C)C
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INCHI for NP0048347 (Taraxasterol palmitate)
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3
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View in JSmol
Synonyms
ValueSource
Taraxasterol palmitic acidGenerator
Chemical FormulaC46H80O2
Average Mass665.1262 Da
Monoisotopic Mass664.61583 Da
IUPAC Name4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl hexadecanoate
Traditional Name4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-yl hexadecanoate
CAS Registry Number29803-90-5
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(=C)CCC4(C)CCC32C)C1(C)C
InChI Identifier
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3
InChI KeyDXQGVZZURAURRK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arctium lappaFooDB
Eupatorium fortuneiLOTUS Database
Ixeridium gracileLOTUS Database
Montanoa leucanthaLOTUS Database
Sinacalia tanguticaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP10.15ALOGPS
logP14.37ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity204.5 m³·mol⁻¹ChemAxon
Polarizability88.6 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014605  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14055766  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available