NP-MRD: Showing NP-Card for acequinocyl (NP0219584)

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Record Information

Version

2.0

Created at

2022-09-05 20:37:59 UTC

Updated at

2022-09-05 20:38:00 UTC

NP-MRD ID

NP0219584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acequinocyl

Description

Acequinocyl 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). Acequinocyl is an extremely weak basic (essentially neutral) compound (based on its pKa). acequinocyl is found in Apis cerana. An acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307282022262D          

 28 29  0  0  0  0            999 V2000
   -7.1447    2.4750    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
   -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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -0.7145    2.0625    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
   -0.7145   -1.2375    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
   -0.7145   -0.4125    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  2  0  0  0  0
 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
    7.6182   -0.2114    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    1.2161    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    2.0083   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    1.6326   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    0.2849   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586    0.0932   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    0.2584    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    0.0640    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -1.3098    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -1.5157    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -1.3599    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -1.5974    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.6433    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -1.0951   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -2.4732   -0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005   -3.2474   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -4.7161   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602   -2.6432    0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -0.1165   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4368   -0.5571   -2.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    1.3222   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    2.2014   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477    3.5547   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    3.9853   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    3.1306    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    1.7734    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    0.8014    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    1.2348    1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847   -0.8812    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -0.4568   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -0.4149   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    1.7007    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059    1.2213    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936    3.0742   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    2.1057   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.7762    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    2.4091   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -0.5217   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729    0.1225   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -0.8909   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.8756   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    1.2925    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -0.4313    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    0.8719    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.1710    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -2.0736    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -1.3970   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -0.7774   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -2.5507   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -2.1852    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -0.4055    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -1.4547    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203   -2.6218    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259   -4.9291   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153   -5.0254   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -5.2215    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184    1.7880   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450    4.2489   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278    5.0523   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    3.4540    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 13  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
M  END


  Mrv1652307282022262D          

 28 29  0  0  0  0            999 V2000
   -7.1447    2.4750    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
   -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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -0.7145    2.0625    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
   -0.7145   -1.2375    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
   -0.7145   -0.4125    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  2  0  0  0  0
 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3

> <INCHI_KEY>
QDRXWCAVUNHOGA-UHFFFAOYSA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.516

> <EXACT_MASS>
384.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.09511174140563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
6.172292369666667

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0233498980257645

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
112.27019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acequinocyl

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   17                                                       
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   19                                                       
CONECT   16   14   20                                                       
CONECT   17   12   21                                                       
CONECT   18    2   25   28                                                  
CONECT   19   15   20   22                                                  
CONECT   20   16   19   23                                                  
CONECT   21   17   22   24                                                  
CONECT   22   19   21   26                                                  
CONECT   23   20   24   27                                                  
CONECT   24   21   23   28                                                  
CONECT   25   18                                                            
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
2-(Acetyloxy)-3-dodecyl-1,4-naphthalenedione	ChEBI
3-Dodecyl-2-hydroxy-1,4-naphthoquinone acetate	ChEBI
3-Dodecyl-2-hydroxy-1,4-naphthoquinone acetic acid	Generator
3-Dodecyl-1,4-dihydro-1,4-dioxo-2-naphthylacetate	MeSH
(3-Dodecyl-1,4-dioxonaphthalen-2-yl) acetic acid	Generator
Acequinocyl	MeSH

Chemical Formula

C₂₄H₃₂O₄

Average Mass

384.5160 Da

Monoisotopic Mass

384.23006 Da

IUPAC Name

3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate

Traditional Name

acequinocyl

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3

InChI Key

QDRXWCAVUNHOGA-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
Apis cerana	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
Aryl ketone
Quinone
Enol ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthoquinone (CHEBI:38592 )
acetate ester (CHEBI:38592 )
Acaricides (C18535 )

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	6.63	ALOGPS
logP	6.17	ChemAxon
logS	-6.5	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	13	ChemAxon
Refractivity	112.27 m³·mol⁻¹	ChemAxon
Polarizability	46.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C18535

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93315

PDB ID

Not Available

ChEBI ID

38592

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for acequinocyl (NP0219584)

MOL for NP0219584 (acequinocyl)

3D MOL for NP0219584 (acequinocyl)

3D SDF for NP0219584 (acequinocyl)

3D-SDF for NP0219584 (acequinocyl)

PDB for NP0219584 (acequinocyl)

3D PDB for NP0219584 (acequinocyl)

SMILES for NP0219584 (acequinocyl)

INCHI for NP0219584 (acequinocyl)

Structure for NP0219584 (acequinocyl)

3D Structure for NP0219584 (acequinocyl)