NP-MRD: Showing NP-Card for 2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid (NP0168913)

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Record Information

Version

2.0

Created at

2022-09-03 04:47:06 UTC

Updated at

2022-09-03 04:47:06 UTC

NP-MRD ID

NP0168913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid

Description

2-{4-[11,15-Dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid 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). 2-{4-[11,15-Dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251516232D          

 62 66  0  0  0  0            999 V2000
    0.0003  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003  -15.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677  -15.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128  -16.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977  -17.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122  -16.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672  -15.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972  -17.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616  -17.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465  -18.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110  -19.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959  -19.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603  -20.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453  -21.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097  -22.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946  -22.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591  -23.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440  -24.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084  -24.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934  -25.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578  -26.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427  -26.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072  -27.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197  -28.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401  -28.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676  -29.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392  -29.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238  -30.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369  -29.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953  -30.9493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140  -28.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005  -29.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150  -28.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295  -29.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295  -29.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439  -30.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150  -30.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150  -31.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005  -29.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140  -30.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140  -31.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005  -31.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005  -32.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140  -32.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140  -33.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284  -34.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821  -33.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341  -34.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546  -34.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216  -35.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572  -35.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147  -34.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016  -35.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284  -32.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429  -32.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284  -31.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429  -31.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002  -27.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871  -27.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632  -26.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164  -19.8074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176  -16.9651    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 44 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 41 56  1  0  0  0  0
 56 57  1  0  0  0  0
 31 58  1  0  0  0  0
 23 58  1  0  0  0  0
 58 59  2  0  0  0  0
 22 60  1  4  0  0  0
 12 61  1  0  0  0  0
  8 62  1  0  0  0  0
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   18.0427   -0.9791   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1611   -0.9537   -0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9796   -0.7193    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8821    0.7704    1.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6308    1.1983    2.8283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.6831    1.1483    0.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5364    1.7068    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7629    2.8659    2.3448 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3012    1.3317    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2099    1.9403    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.5763    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283    2.0857    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1476    3.1860    3.2331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    1.7493    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2404    0.8605    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541    0.5443    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745    1.0667    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    0.7228    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    1.2751    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    1.1263    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    0.4257    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    0.3519    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.3265    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0399   -1.9155   -1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -1.3287   -1.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3878    0.0395   -1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    0.4323   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    1.7589   -3.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -0.4160   -3.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0879   -2.5077    0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4251   -3.7359    0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   -4.8322    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903   -4.8857   -1.1526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0437   -5.9025   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495   -3.5636   -1.4476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1535   -3.8145   -1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304   -2.5420   -0.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0785   -1.3369   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1072   -1.0274    0.1662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3700   -1.3776   -0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3704   -0.7684    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4561    0.7120   -0.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4649    1.2473    0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6310    1.4966   -0.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -13.7615    2.6231   -1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9534    1.3344    0.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.5455    1.8843   -0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8801    0.9739    0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -0.5545    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    0.0392    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2254    0.0438   -0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5912   -0.2924   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0016   -2.0049   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0682   -0.6934   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -1.9728   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0089   -1.0376    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5497   -1.2434    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8351    1.2660    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0114    1.8950   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079    0.6538   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4157    2.5932    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8668    0.8781    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8191    2.2216    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7218   -0.1204   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    1.7192    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4545    0.0795   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    1.9648    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897    1.7112    2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3097    1.1862    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    0.8991    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.1750   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    0.7492   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0168913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(Cl)C(O1)C(Cl)=CC=CC(Cl)=CC=CC=CC=CC=CC(O)=C1C(=O)C(CC(N)=O)N(C2OCC(O)C(O)C2OC2OCC(OC3OC(C)C(O)C3O)C(O)C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H51Cl3N2O16/c1-19-15-23(44)36(59-19)22(43)13-10-12-21(42)11-8-6-4-3-5-7-9-14-25(47)29-31(51)24(16-28(45)49)46(38(29)56)39-37(32(52)26(48)17-57-39)62-40-35(55)33(53)27(18-58-40)61-41-34(54)30(50)20(2)60-41/h3-14,19-20,23-24,26-27,30,32-37,39-41,47-48,50,52-55H,15-18H2,1-2H3,(H2,45,49)

> <INCHI_KEY>
XETDUDOXAZLSEG-UHFFFAOYSA-N

> <FORMULA>
C41H51Cl3N2O16

> <MOLECULAR_WEIGHT>
934.21

> <EXACT_MASS>
932.2304167

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
94.15335326990194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}acetamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
0.22505867300000088

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.219516057684405

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.067490466125655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5251481974583765

> <JCHEM_POLAR_SURFACE_AREA>
277.46

> <JCHEM_REFRACTIVITY>
229.13550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
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HETATM    2  C   UNK     0       0.000 -28.214   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.246 -29.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770 -30.583   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       1.676 -31.829   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0      -0.770 -30.583   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.245 -29.119   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.675 -31.829   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.048 -33.236   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.954 -34.482   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.327 -35.889   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.232 -37.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.606 -38.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.511 -39.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.885 -41.194   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.790 -42.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.164 -43.847   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.069 -45.093   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.442 -46.500   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.348 -47.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.721 -49.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.626 -50.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.000 -51.805   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.770 -53.139   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.302 -53.300   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.740 -54.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.060 -55.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.524 -56.266   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.669 -55.235   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -4.845 -57.772   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -1.333 -53.657   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.001 -54.427   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.335 -53.657   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.668 -54.427   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.668 -55.967   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.002 -56.737   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.335 -56.737   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.335 -58.277   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.001 -55.967   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.333 -56.737   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.333 -58.277   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.001 -59.047   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.001 -60.587   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.333 -61.357   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.333 -62.897   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.666 -63.667   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.073 -63.041   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.104 -64.185   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.635 -64.024   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.334 -65.519   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.960 -66.926   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.827 -65.199   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.683 -66.229   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.666 -60.587   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.000 -61.357   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.666 -59.047   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.000 -58.277   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.494 -52.125   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.349 -51.095   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.158 -50.237   0.000  0.00  0.00           O+0
HETATM   61 Cl   UNK     0      -3.764 -36.974   0.000  0.00  0.00          Cl+0
HETATM   62 Cl   UNK     0      -3.206 -31.668   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   62                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   61                                                  
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   60                                                  
CONECT   23   22   24   58                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   58                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   56                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   54                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   46   53                                                  
CONECT   53   52                                                            
CONECT   54   44   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   41   57                                                  
CONECT   57   56                                                            
CONECT   58   31   23   59                                                  
CONECT   59   58                                                            
CONECT   60   22                                                            
CONECT   61   12                                                            
CONECT   62    8                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

View in JSmol

Synonyms

Value	Source
2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidate	Generator

Chemical Formula

C₄₁H₅₁Cl₃N₂O₁₆

Average Mass

934.2100 Da

Monoisotopic Mass

932.23042 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC(Cl)C(O1)C(Cl)=CC=CC(Cl)=CC=CC=CC=CC=CC(O)=C1C(=O)C(CC(N)=O)N(C2OCC(O)C(O)C2OC2OCC(OC3OC(C)C(O)C3O)C(O)C2O)C1=O

InChI Identifier

InChI=1S/C41H51Cl3N2O16/c1-19-15-23(44)36(59-19)22(43)13-10-12-21(42)11-8-6-4-3-5-7-9-14-25(47)29-31(51)24(16-28(45)49)46(38(29)56)39-37(32(52)26(48)17-57-39)62-40-35(55)33(53)27(18-58-40)61-41-34(54)30(50)20(2)60-41/h3-14,19-20,23-24,26-27,30,32-37,39-41,47-48,50,52-55H,15-18H2,1-2H3,(H2,45,49)

InChI Key

XETDUDOXAZLSEG-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

Not Available

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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	2.97	ALOGPS
logP	0.23	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.07	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	277.46 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	229.14 m³·mol⁻¹	ChemAxon
Polarizability	94.15 Å³	ChemAxon
Number of Rings	5	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

76170694

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid (NP0168913)

MOL for NP0168913 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

3D MOL for NP0168913 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

3D SDF for NP0168913 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

3D-SDF for NP0168913 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

PDB for NP0168913 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

3D PDB for NP0168913 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

SMILES for NP0168913 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

INCHI for NP0168913 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

Structure for NP0168913 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

3D Structure for NP0168913 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({5-[(3,4-dihydroxy-5-methyloxolan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)