NP-MRD: Showing NP-Card for ({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid (NP0242276)

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Record Information

Version

2.0

Created at

2022-09-07 02:33:58 UTC

Updated at

2022-09-07 02:33:58 UTC

NP-MRD ID

NP0242276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid

Description

({6-[6-(Acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]Hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid belongs to the class of organic compounds known as fatty acyl glycosides. Fatty acyl glycosides are compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. ({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid is found in Actinosynnema pretiosum. Based on a literature review very few articles have been published on ({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]Hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204332D          

 55 59  0  0  0  0            999 V2000
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7255   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1541   -0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7434   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4667   -1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4846   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079   -2.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7793   -2.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0381   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560   -2.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599    0.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   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
    3.5724    3.7125    0.0000 O   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
    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 46  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 47  1  4  0  0  0
 50 51  2  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  5 55  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    8.3534    2.7853    3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    2.4578    2.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    3.2600    2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    4.6456    2.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    2.7149    2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318    1.5350    1.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4622    1.2092    1.9681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4297    0.2486    3.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    0.8601    4.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    0.5125    0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    0.8675   -0.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7962    0.8491   -0.8922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    2.0592   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    2.6867    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    2.7111   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    3.5109   -1.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8108    3.8970   -2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    5.1302   -2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    5.2755   -3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    6.1228   -1.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    2.6314   -0.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5047    2.9976    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    1.2802   -0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    2.0168   -0.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7858    1.3988    0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0112    0.9607   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    0.2436    1.0915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9744   -1.0425    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -1.9471    1.9776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8313   -1.7152    2.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.6762    2.6879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -0.5445    3.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -0.1933    4.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.5045    2.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -3.3789    1.6253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0989   -3.8947    2.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799   -4.7467    3.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -3.7890    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -4.7957   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -4.9308   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -4.3849   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -4.8681   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -3.3147   -2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -2.2827   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -2.5582   -3.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.7592   -3.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -2.0119   -4.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -3.1770   -5.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -0.7098   -2.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.2141   -2.9074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -0.3984   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -1.2145   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    2.1433   -0.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9246    2.9977   -1.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    1.8386    0.3480 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8597    0.7773   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558    5.0915    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    0.7638    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    2.0865    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.6839    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.0835    3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    0.3275    4.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -0.0592   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.4774   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    2.0296   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    4.3680   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    4.7588   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    6.3216   -3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    4.7144   -4.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    3.9894    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    3.1855    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    2.2743    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    2.2154   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    2.1523    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    0.8677    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    0.0417   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    1.7970   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.0648    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0746   -0.8516    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -1.4909   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -1.4675    3.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    0.3843    5.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -3.9145    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585   -4.2425    3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -5.5750    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -5.2209    3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -3.2477   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -5.6962   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -5.5886    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -4.6068   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357   -5.9909   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -4.5281   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -3.8093   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.9872   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -3.3845   -3.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -3.0318   -5.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -4.0716   -4.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -3.0889   -6.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -1.0555   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    2.8424    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    3.3127   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    2.7061    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996    0.8946   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 36  1  0
 36 35  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 52  2  0
 52 51  1  0
 51 12  1  0
 12 11  1  0
 11 10  1  0
 10  7  1  0
  7  8  1  0
  8  9  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  6 55  1  0
 55 56  1  0
 55 53  1  0
 53 54  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 51 49  2  0
 49 50  1  0
 49 46  1  0
 46 47  1  0
 47 48  1  0
 46 45  2  0
 29 35  1  0
 45 44  1  0
 53 11  1  0
 24 21  1  0
 34 27  1  0
 37 84  1  0
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 35 83  1  1
 38 87  1  0
 39 88  1  0
 40 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 52 99  1  0
 11 63  1  6
  7 59  1  1
  8 60  1  0
  8 61  1  0
  9 62  1  0
  6 58  1  1
  4 57  1  0
  2  1  1  0
 55102  1  1
 56103  1  0
 53100  1  1
 54101  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  1
 19 67  1  0
 19 68  1  0
 19 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  6
 25 74  1  1
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  6
 28 79  1  0
 28 80  1  0
 30 81  1  0
 33 82  1  0
 48 96  1  0
 48 97  1  0
 48 98  1  0
 45 95  1  0
M  END


  Mrv1652309072204332D          

 55 59  0  0  0  0            999 V2000
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7255   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1541   -0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7434   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4667   -1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4846   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079   -2.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7793   -2.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0381   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560   -2.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599    0.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   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
    3.5724    3.7125    0.0000 O   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
    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 46  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 47  1  4  0  0  0
 50 51  2  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  5 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=CC=C(C)CC2=CC(N(C3OC(CO)C(OC(O)=N)C(O)C3O)C(=O)CC(OC(C)=O)C3(C)OC3C(C)C3CC1(O)N=C(O)O3)=C(Cl)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H48ClN3O15/c1-16-8-7-9-24(50-6)36(48)14-22(53-34(47)39-36)17(2)31-35(4,55-31)25(51-18(3)42)13-26(43)40(20-11-19(10-16)12-21(49-5)27(20)37)32-29(45)28(44)30(54-33(38)46)23(15-41)52-32/h7-9,11-12,17,22-25,28-32,41,44-45,48H,10,13-15H2,1-6H3,(H2,38,46)(H,39,47)

> <INCHI_KEY>
BESFOVJZYFNUQE-UHFFFAOYSA-N

> <FORMULA>
C36H48ClN3O15

> <MOLECULAR_WEIGHT>
798.24

> <EXACT_MASS>
797.2773956

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.20133273124827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid

> <JCHEM_LOGP>
-0.03920568619908576

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7482115643146128

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.981688748562974

> <JCHEM_PKA_STRONGEST_BASIC>
9.84578648576103

> <JCHEM_POLAR_SURFACE_AREA>
262.88

> <JCHEM_REFRACTIVITY>
201.4457

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      18.672   1.540   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0      16.004   0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.354  -0.741   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.671   0.058   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.021  -0.683   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.338   0.116   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.688  -0.625   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.054  -2.223   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.404  -2.963   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.438  -4.503   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      22.788  -5.244   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      20.121  -5.302   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.738  -3.021   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.771  -4.561   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.388  -2.280   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.071  -3.079   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.583  -0.905   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.365   0.038   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.107  -2.370   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.567  -2.370   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.662  -3.616   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.288  -5.023   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.820  -5.184   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.383  -6.268   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.091  -0.905   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.508  -2.331   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.725  -1.617   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.792  -0.078   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.973   2.360   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   25                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   11   24                                                  
CONECT   24   23                                                            
CONECT   25   10   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   33   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   47                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   39                                                       
CONECT   47   41   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    5                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Value	Source
({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1,.0,]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidate	Generator

Chemical Formula

C₃₆H₄₈ClN₃O₁₅

Average Mass

798.2400 Da

Monoisotopic Mass

797.27740 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1C=CC=C(C)CC2=CC(N(C3OC(CO)C(OC(O)=N)C(O)C3O)C(=O)CC(OC(C)=O)C3(C)OC3C(C)C3CC1(O)N=C(O)O3)=C(Cl)C(OC)=C2

InChI Identifier

InChI=1S/C36H48ClN3O15/c1-16-8-7-9-24(50-6)36(48)14-22(53-34(47)39-36)17(2)31-35(4,55-31)25(51-18(3)42)13-26(43)40(20-11-19(10-16)12-21(49-5)27(20)37)32-29(45)28(44)30(54-33(38)46)23(15-41)52-32/h7-9,11-12,17,22-25,28-32,41,44-45,48H,10,13-15H2,1-6H3,(H2,38,46)(H,39,47)

InChI Key

BESFOVJZYFNUQE-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
Actinosynnema pretiosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides. Fatty acyl glycosides are compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides

Alternative Parents

Substituents

Fatty n-acyl glycoside
Macrolactam
Hexose monosaccharide
Glycosyl compound
N-glycosyl compound
Anisole
Alkyl aryl ether
1,3-oxazinane
Aryl chloride
Aryl halide
Benzenoid
Oxazinane
Oxane
Monosaccharide
Carbamic acid ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Secondary alcohol
Lactam
Carbonic acid derivative
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboxylic acid derivative
Dialkyl ether
Alkanolamine
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Oxirane
Organonitrogen compound
Imine
Alcohol
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen compound
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.039	ChemAxon
pKa (Strongest Acidic)	-5	ChemAxon
pKa (Strongest Basic)	9.85	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

162950109

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-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid (NP0242276)

MOL for NP0242276 (({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid)

3D MOL for NP0242276 (({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid)

3D SDF for NP0242276 (({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid)

3D-SDF for NP0242276 (({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid)

PDB for NP0242276 (({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid)

3D PDB for NP0242276 (({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid)

SMILES for NP0242276 (({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid)

INCHI for NP0242276 (({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid)

Structure for NP0242276 (({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid)

3D Structure for NP0242276 (({6-[6-(acetyloxy)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)methanimidic acid)