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Showing NP-Card for 26-Methyl nigranoate (NP0335059)

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Record Information
Version2.0
Created at2024-09-10 23:42:52 UTC
Updated at2024-09-10 23:42:53 UTC
NP-MRD IDNP0335059
Secondary Accession NumbersNone
Natural Product Identification
Common Name26-Methyl nigranoate
Description26-Methyl nigranoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 26-Methyl nigranoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335059 (26-Methyl nigranoate)


  Mrv2104 05262302152D          

 35 38  0  0  0  0            999 V2000
    0.9452   -2.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -3.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -3.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    4.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    4.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -2.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -3.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
Download

3D MOL for NP0335059 (26-Methyl nigranoate)

Download
3D SDF for NP0335059 (26-Methyl nigranoate)

  Mrv2104 05262302152D          

 35 38  0  0  0  0            999 V2000
    0.9452   -2.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -3.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -3.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    4.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    4.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -2.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -3.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\C)=C/CCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-

> <INCHI_KEY>
IVXMRCQSVUIHRC-YVNNLAQVNA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.721

> <EXACT_MASS>
484.355260026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.011752197034504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl}propanoic acid

> <JCHEM_LOGP>
7.289753306333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.87271764630284

> <JCHEM_PKA_STRONGEST_BASIC>
-6.836051427842682

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
140.375

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335059 (26-Methyl nigranoate)
Download
PDB for NP0335059 (26-Methyl nigranoate)
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  O   UNK     0       1.764  -4.735   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.764  -6.265   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.291  -6.873   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.900   8.708   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.968   7.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.511   6.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.984   5.805   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.376   4.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.746   3.819   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.679   2.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.206   2.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.360   0.762   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.290  -0.306   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.968  -0.611   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.389   1.681   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.764   2.138   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.224   3.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.151   4.738   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.500   7.789   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.140   6.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.610   6.262   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.692   7.484   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.041  -2.600   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.511  -2.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.290  -1.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.083  -2.446   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.000  -1.222   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.083   0.154   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.764   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.360  -4.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.984  -5.038   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.830  -6.570   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.543  -7.178   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.846  -8.708   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.500  -5.918   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2   35                                                       
CONECT    4    5                                                            
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   18                                             
CONECT    9    8   10                                                       
CONECT   10    8    9   11   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25   28                                             
CONECT   14   13                                                            
CONECT   15   10   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    8   17   21                                                  
CONECT   19    5                                                            
CONECT   20   21                                                            
CONECT   21   18   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   23   25   30                                                  
CONECT   25   13   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   13   15   27   29                                             
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33    2   32   34                                                  
CONECT   34   33                                                            
CONECT   35    3                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Download
3D PDB for NP0335059 (26-Methyl nigranoate)
Download
SMILES for NP0335059 (26-Methyl nigranoate)
COC(=O)C(\C)=C/CCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C
Download
INCHI for NP0335059 (26-Methyl nigranoate)
InChI=1/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-
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View in JSmol
Synonyms
ValueSource
26-Methyl nigranoic acidGenerator
Chemical FormulaC31H48O4
Average Mass484.7210 Da
Monoisotopic Mass484.35526 Da
IUPAC Name3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl}propanoic acid
Traditional Name3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl}propanoic acid
CAS Registry NumberNot Available
SMILES
COC(=O)C(\C)=C/CCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C
InChI Identifier
InChI=1/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-
InChI KeyIVXMRCQSVUIHRC-YVNNLAQVNA-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 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
    • 

  • Carbocyclic fatty acid
    • 

  • Fatty acid ester
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acyl
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • 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
logP7.29ChemAxon
pKa (Strongest Acidic)4.87ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity140.38 m³·mol⁻¹ChemAxon
Polarizability58.01 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
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