NP-MRD: Showing NP-Card for methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate (NP0217280)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-05 17:34:59 UTC

Updated at

2022-09-05 17:34:59 UTC

NP-MRD ID

NP0217280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate

Description

Methyl 4-methyl-4-[1-methyl-7,8-dioxo-6-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]pentanoate belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate is found in Salvia lanigera. Methyl 4-methyl-4-[1-methyl-7,8-dioxo-6-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]pentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502332D          

 25 26  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    6.2456    2.3141    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    1.4615    0.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    1.7036   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    2.7345   -1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    0.7592   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -0.3814   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -1.3603   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -1.8931   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -2.5501    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -0.7568   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    0.4893    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.1138    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.4940    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477   -0.7630   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -1.3695   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -2.7200   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -1.4543   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -2.5831   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -0.7349   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -1.2906   -0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    0.5869    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    1.2758    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293    2.6469    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635    0.4457    1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    1.1203    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    3.1714    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970    2.7491    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0168    1.7532    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    0.4248   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    1.3416   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -0.0981    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -0.9388   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -2.9583   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -1.4101   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -1.8379   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -3.4275    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -2.7372    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -2.2193    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    1.0806    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    2.0993    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -3.2940   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -3.3794   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -2.8640   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974    1.3719   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    3.2656    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898    2.6725    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238    3.1089    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.5753    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2148    0.4409    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685    0.8668    2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    2.1048    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 25  1  0
 25 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 19  1  0
 19 20  2  0
 19 17  1  0
 17 18  2  0
 17 14  1  0
 14 15  2  0
 15 16  1  0
 15 10  1  0
 14 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 25 51  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
M  END


  Mrv1533004181502332D          

 25 26  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(C)(C)C1=CC=C2C=C(C(C)C)C(=O)C(=O)C2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O4/c1-12(2)15-11-14-7-8-16(13(3)18(14)20(24)19(15)23)21(4,5)10-9-17(22)25-6/h7-8,11-12H,9-10H2,1-6H3

> <INCHI_KEY>
ZWPQMSRRYUSSDG-UHFFFAOYSA-N

> <FORMULA>
C21H26O4

> <MOLECULAR_WEIGHT>
342.435

> <EXACT_MASS>
342.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.486051641359396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-methyl-4-[1-methyl-7,8-dioxo-6-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]pentanoate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
5.106704692333333

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0151102698076695

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
99.01529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770  -4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   13   24                                                  
CONECT   24   23   10   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-methyl-4-[1-methyl-7,8-dioxo-6-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]pentanoic acid	Generator

Chemical Formula

C₂₁H₂₆O₄

Average Mass

342.4350 Da

Monoisotopic Mass

342.18311 Da

IUPAC Name

methyl 4-methyl-4-[1-methyl-7,8-dioxo-6-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]pentanoate

Traditional Name

methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(C)(C)C1=CC=C2C=C(C(C)C)C(=O)C(=O)C2=C1C

InChI Identifier

InChI=1S/C21H26O4/c1-12(2)15-11-14-7-8-16(13(3)18(14)20(24)19(15)23)21(4,5)10-9-17(22)25-6/h7-8,11-12H,9-10H2,1-6H3

InChI Key

ZWPQMSRRYUSSDG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia lanigera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Quinone
Aryl ketone
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Methyl ester
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.18	ALOGPS
logP	5.11	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.02 m³·mol⁻¹	ChemAxon
Polarizability	38.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

100916557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate (NP0217280)

MOL for NP0217280 (methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate)

3D MOL for NP0217280 (methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate)

3D SDF for NP0217280 (methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate)

3D-SDF for NP0217280 (methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate)

PDB for NP0217280 (methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate)

3D PDB for NP0217280 (methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate)

SMILES for NP0217280 (methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate)

INCHI for NP0217280 (methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate)

Structure for NP0217280 (methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate)

3D Structure for NP0217280 (methyl 4-(6-isopropyl-1-methyl-7,8-dioxonaphthalen-2-yl)-4-methylpentanoate)