NP-MRD: Showing NP-Card for Campesteryl brassidate (NP0334963)

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Record Information

Version

2.0

Created at

2024-09-10 23:16:11 UTC

Updated at

2024-09-10 23:16:11 UTC

NP-MRD ID

NP0334963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Campesteryl brassidate

Description

Based on a literature review very few articles have been published on Campesteryl brassidate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301482D          

 52 55  0  0  0  0            999 V2000
  -18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 49  6  1  0  0  0  0
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 51 48  2  0  0  0  0
 52 43  1  0  0  0  0
 52 48  1  0  0  0  0
M  END


  Mrv2104 05262301482D          

 52 55  0  0  0  0            999 V2000
  -18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 52 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C50H88O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h15-16,30,39-41,43-47H,8-14,17-29,31-38H2,1-7H3/b16-15+

> <INCHI_KEY>
SVGTUNXQTXZOHW-FOCLMDBBNA-N

> <FORMULA>
C50H88O2

> <MOLECULAR_WEIGHT>
721.252

> <EXACT_MASS>
720.678432074

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.42578864039174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (13E)-docos-13-enoate

> <JCHEM_LOGP>
16.62645236266667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
227.47910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (13E)-docos-13-enoate

> <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     -34.676   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.542  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.127  -2.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -33.342   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -32.008   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -30.675   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -29.341   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -28.007   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -26.674   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -25.340   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -24.006   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.096  -4.045   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   39                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   48                                                       
CONECT   28   29   40                                                       
CONECT   29   28   41                                                       
CONECT   30   31   42                                                       
CONECT   31   30   44                                                       
CONECT   32   33   45                                                       
CONECT   33   32   46                                                       
CONECT   34   36   43                                                       
CONECT   35   37   47                                                       
CONECT   36   34   49                                                       
CONECT   37   35   50                                                       
CONECT   38   42   43                                                       
CONECT   39    2    3   40                                                  
CONECT   40    4   28   39                                                  
CONECT   41    5   29   45                                                  
CONECT   42   30   38   49                                                  
CONECT   43   34   38   52                                                  
CONECT   44   31   46   47                                                  
CONECT   45   32   41   50                                                  
CONECT   46   33   44   50                                                  
CONECT   47   35   44   49                                                  
CONECT   48   27   51   52                                                  
CONECT   49    6   36   42   47                                             
CONECT   50    7   37   45   46                                             
CONECT   51   48                                                            
CONECT   52   43   48                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Value	Source
Campesteryl brassidic acid	Generator

Chemical Formula

C₅₀H₈₈O₂

Average Mass

721.2520 Da

Monoisotopic Mass

720.67843 Da

IUPAC Name

1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (13E)-docos-13-enoate

Traditional Name

1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (13E)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

InChI Identifier

InChI=1/C50H88O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h15-16,30,39-41,43-47H,8-14,17-29,31-38H2,1-7H3/b16-15+

InChI Key

SVGTUNXQTXZOHW-FOCLMDBBNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	16.63	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	227.48 m³·mol⁻¹	ChemAxon
Polarizability	98.43 Å³	ChemAxon
Number of Rings	4	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

Not Available

Showing NP-Card for Campesteryl brassidate (NP0334963)

MOL for NP0334963 (Campesteryl brassidate)

3D MOL for NP0334963 (Campesteryl brassidate)

3D SDF for NP0334963 (Campesteryl brassidate)

3D-SDF for NP0334963 (Campesteryl brassidate)

PDB for NP0334963 (Campesteryl brassidate)

3D PDB for NP0334963 (Campesteryl brassidate)

SMILES for NP0334963 (Campesteryl brassidate)

INCHI for NP0334963 (Campesteryl brassidate)

Structure for NP0334963 (Campesteryl brassidate)

3D Structure for NP0334963 (Campesteryl brassidate)