NP-MRD: Showing NP-Card for 6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate (NP0197774)

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Record Information

Version

2.0

Created at

2022-09-04 16:05:56 UTC

Updated at

2022-09-04 16:05:57 UTC

NP-MRD ID

NP0197774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

Description

6-[(6-{[4,10-Dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate is found in Artemisia leucodes. 6-[(6-{[4,10-Dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513202D          

 55 57  0  0  0  0            999 V2000
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -6.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    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
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -6.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    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  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
  3 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 34 49  1  0  0  0  0
 32 50  1  0  0  0  0
 50 51  1  0  0  0  0
 28 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
   -5.5820    2.9328   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    2.5268   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    1.2496   -0.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6569    1.4821    0.8915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0010    0.3845    1.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    1.9253    1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123    0.7166    2.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    0.2456    3.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    0.3497    2.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -0.2440    2.8963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8476    0.2222    2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3839   -1.7561    2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3334   -2.4374    1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5401   -2.3030    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095   -1.4497   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731   -1.5846   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -2.6398   -0.9222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7533   -3.4075    0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -2.0162   -1.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3724   -3.1728   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -1.4724   -2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -0.1394   -2.5627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1765    0.6072   -3.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.9304   -4.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979    2.5638   -3.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    0.5334   -1.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0855    1.4356   -1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.0092   -1.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3583    1.5606   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3485   -0.6097    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.7669   -0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9905   -0.5597   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -1.5866    0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0105   -2.0266   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -2.7523    0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779   -1.2385    1.6885 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5324   -0.8309    1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -1.5663    2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350   -2.6105    2.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021   -1.1111    2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937    0.2155    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3377    1.3224    2.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775    0.5707    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567   -0.2178    2.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7651    1.1808    2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -0.3568    1.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.7394   -1.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6086    1.4108   -2.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2053    1.3826   -2.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.4939    2.5564    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8194   -0.0684    3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5450   -0.6278    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4276    0.9321    2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6681    0.8049    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3431   -1.9898    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3581   -2.2083    3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9701   -3.1881    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3689   -2.9386    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4588   -0.5099   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922   -0.7727   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089   -3.3565   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -3.1111    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -1.3469   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -3.0085   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -3.2107    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973   -4.0973   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4492   -0.4115   -3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -0.0429   -4.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    0.5181   -3.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    2.4923   -4.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -0.2894   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -0.0707   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    1.3208    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.7899    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -1.3815    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -0.7522    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    1.6814   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    1.1773    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -1.0570   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    0.1845   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159   -2.7641    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191513202D          

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M  END
> <DATABASE_ID>
NP0197774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C1O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3

> <INCHI_KEY>
IEMDOFXTVAPVLX-UHFFFAOYSA-N

> <FORMULA>
C40H67NO14

> <MOLECULAR_WEIGHT>
785.969

> <EXACT_MASS>
785.456155841

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.28263787874222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.775250714333335

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.565029040517025

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679312123677043

> <JCHEM_PKA_STRONGEST_BASIC>
7.8952276791478315

> <JCHEM_POLAR_SURFACE_AREA>
199.98

> <JCHEM_REFRACTIVITY>
201.8820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -10.241 -12.796   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.003  -8.470   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.344 -11.910   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.324 -11.910   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      -4.001 -17.710   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22    3   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   51                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   50                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   49                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   34                                                       
CONECT   50   32   51   53                                                  
CONECT   51   50   28   52                                                  
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₄₀H₆₇NO₁₄

Average Mass

785.9690 Da

Monoisotopic Mass

785.45616 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C1O)N(C)C

InChI Identifier

InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3

InChI Key

IEMDOFXTVAPVLX-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
Artemisia leucodes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Oxane
Alpha-hydrogen aldehyde
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
1,2-aminoalcohol
Tertiary amine
Lactone
Secondary alcohol
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Aldehyde
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.72	ALOGPS
logP	2.78	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	199.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	201.88 m³·mol⁻¹	ChemAxon
Polarizability	84.28 Å³	ChemAxon
Number of Rings	3	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

3835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate (NP0197774)

MOL for NP0197774 (6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D MOL for NP0197774 (6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D SDF for NP0197774 (6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D-SDF for NP0197774 (6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

PDB for NP0197774 (6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D PDB for NP0197774 (6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

SMILES for NP0197774 (6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

INCHI for NP0197774 (6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

Structure for NP0197774 (6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D Structure for NP0197774 (6-[(6-{[4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)