Np mrd loader

Showing NP-Card for Cholesteryl ferulate (NP0336983)

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Record Information
Version2.0
Created at2024-09-11 08:44:39 UTC
Updated at2024-09-11 08:44:40 UTC
NP-MRD IDNP0336983
Secondary Accession NumbersNone
Natural Product Identification
Common NameCholesteryl ferulate
Description Cholesteryl ferulate was first documented in 2013 (PMID: 23791450). Based on a literature review very few articles have been published on Cholesteryl ferulate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336983 (Cholesteryl ferulate)


  Mrv2104 05262311162D          

 41 45  0  0  0  0            999 V2000
   -1.2060    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -0.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4966   -2.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -3.2041    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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 10 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 21  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
Download

3D MOL for NP0336983 (Cholesteryl ferulate)

Download
3D SDF for NP0336983 (Cholesteryl ferulate)

  Mrv2104 05262311162D          

 41 45  0  0  0  0            999 V2000
   -1.2060    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -0.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -2.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+

> <INCHI_KEY>
CPBQNAKTSMCPNH-GZTJUZNONA-N

> <FORMULA>
C37H54O4

> <MOLECULAR_WEIGHT>
562.835

> <EXACT_MASS>
562.402210219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.26739188951815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
9.685543161333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867762478436973

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888809985284878

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
168.62829999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336983 (Cholesteryl ferulate)
Download
PDB for NP0336983 (Cholesteryl ferulate)
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      -2.251   0.952   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.251  -0.588   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.919  -1.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.411  -0.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.411   0.952   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.919   1.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.743  -1.358   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.073  -0.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.073   0.952   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.743   1.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.400   1.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.400   3.252   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.073   4.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.743   3.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.855   1.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.751   2.487   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.855   3.722   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.586  -1.358   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.411   2.487   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.400   4.792   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.253   5.211   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.918   5.981   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.588   5.981   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.923   5.211   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.258   5.981   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.592   5.211   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.927   5.981   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.592   3.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.921  -0.588   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.921   0.952   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.256  -1.358   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.591  -0.588   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.925  -1.358   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.260  -0.588   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.593  -1.358   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.593  -2.901   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.260  -3.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.925  -2.901   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.927  -3.671   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.260  -5.211   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.925  -5.981   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
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   20                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   21                                                  
CONECT   18    2   29                                                       
CONECT   19    5                                                            
CONECT   20   12                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37                                                       
CONECT   39   36                                                            
CONECT   40   37   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

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3D PDB for NP0336983 (Cholesteryl ferulate)
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SMILES for NP0336983 (Cholesteryl ferulate)
COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=CC=C1O
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INCHI for NP0336983 (Cholesteryl ferulate)
InChI=1/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+
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Synonyms
ValueSource
Cholesteryl ferulic acidGenerator
Chemical FormulaC37H54O4
Average Mass562.8350 Da
Monoisotopic Mass562.40221 Da
IUPAC Name9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=CC=C1O
InChI Identifier
InChI=1/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+
InChI KeyCPBQNAKTSMCPNH-GZTJUZNONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP9.69ChemAxon
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity168.63 m³·mol⁻¹ChemAxon
Polarizability69.27 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 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 References
  1. Nagy K, Actis-Goretta L, Redeuil K, Barron D, Fumeaux R, Giuffrida F, Cruz-Hernandez C, Destaillats F: Identification of cholesteryl ester of ferulic acid in human plasma by mass spectrometry. J Chromatogr A. 2013 Aug 2;1301:162-8. doi: 10.1016/j.chroma.2013.05.078. Epub  2013 Jun 7. [PubMed:23791450  ]