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Showing NP-Card for 13-Demethoxyascomycin (NP0006212)

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Record Information
Version2.0
Created at2020-12-09 03:14:42 UTC
Updated at2021-07-15 16:54:08 UTC
NP-MRD IDNP0006212
Secondary Accession NumbersNone
Natural Product Identification
Common Name13-Demethoxyascomycin
Provided ByNPAtlasNPAtlas Logo
Description13-Demethoxyascomycin belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. 13-Demethoxyascomycin is found in Streptomyces hygroscopicus. 13-Demethoxyascomycin was first documented in 2005 (PMID: 16466025). Based on a literature review very few articles have been published on 13-Demethoxyascomycin.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006212 (13-Demethoxyascomycin)


  Mrv1652307012119043D          

121124  0  0  0  0            999 V2000
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   -4.0039    0.7968    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0006212 (13-Demethoxyascomycin)

     RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
   -2.0554   -6.8422   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -5.3645   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -4.9100   -0.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8943   -5.0191    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -4.2152    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -4.6040    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.9937    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -2.8084    0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0388   -3.3385   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   -1.4199    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -0.3758   -0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5716   -0.4632   -2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    0.7968    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0460    1.7241    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    2.7432   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    3.4006   -0.8422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0854    4.8464   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    2.7070   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5686    3.0980    0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    1.3459   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    3.1139   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    2.4714   -2.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    4.0877   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    4.8963   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    4.3533   -0.7853 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0072    0.9201    0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    0.5164    1.3292 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0956    0.4733    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    0.1681    2.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.6908   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    0.6630   -0.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4904    2.0196   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    2.1000   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.9678   -1.8191 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9318    1.0891   -1.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -0.3674   -1.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6546   -1.3794   -2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -2.1151   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.3773   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -0.8262    1.7329 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3922   -1.2769    3.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.8989    0.6943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5315   -2.3891    0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689   -3.0189    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -3.6635   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -3.1387   -1.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3779    0.3533    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.8468    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006212 (13-Demethoxyascomycin)


  Mrv1652307012119043D          

121124  0  0  0  0            999 V2000
   -2.0554   -6.8422   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -5.3645   -1.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0468   -4.9100   -0.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8943   -5.0191    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -4.2152    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -4.6040    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.9937    0.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6479   -2.8084    0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0388   -3.3385   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   -1.4199    0.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6991   -0.3758   -0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9593   -0.7838   -1.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -0.4632   -2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    0.7968    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0460    1.7241    0.8289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4295    2.7432   -0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2673    3.4006   -0.8422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0854    4.8464   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    2.7070   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5686    3.0980    0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    1.3459   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    3.1139   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    2.4714   -2.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    4.0877   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    4.8963   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    4.3533   -0.7853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    5.7610   -0.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7091    6.0075    0.8353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0920    4.9945    1.7479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6088    3.6067    1.4297 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8867    3.4158   -0.0275 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8463    2.0433   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    1.9019   -1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.9201    0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    0.5164    1.3292 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0956    0.4733    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    0.1681    2.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.6908   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    0.6630   -0.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4904    2.0196   -0.8827 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9806    2.1000   -1.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5378    0.9678   -1.8191 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9318    1.0891   -1.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -0.3674   -1.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6546   -1.3794   -2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -2.1151   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.3773   -1.2577 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0265   -0.8262    1.7329 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3922   -1.2769    3.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.8989    0.6943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5315   -2.3891    0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689   -3.0189    1.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2763   -3.6635   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -3.1387   -1.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -7.4968   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -6.8608   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -7.1111   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -5.3543   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -4.8676   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -5.6877    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -5.7565    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -5.2111    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -3.7571    2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -5.2505    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -2.1300    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -2.8304   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -3.4641    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252   -4.4519   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -3.1984   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -2.9150   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391   -1.1371    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384   -1.4555    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302    0.1078   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643   -1.0010   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    0.5999   -2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -0.8792   -3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095    0.4023    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9976    1.1614    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    2.2310    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255    2.3070   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428    3.5601    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    3.3843   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    5.1076   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    5.0479    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    5.5570   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    2.2988    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    6.4731   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    5.7938   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    5.9976    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    7.0154    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    5.0617    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    5.2455    2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    2.9051    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    3.5434    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    3.7534   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.1696    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.3533    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.8468    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    0.8806    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.8999   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575    0.6274    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    2.7813   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    2.1209   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    3.0576   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    2.1107    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1983    1.0553   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729    0.5247   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -0.3858   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757   -1.3874   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9652   -2.9379   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474   -2.4646   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -1.3781   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -0.0782   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -0.6495    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -1.7935    3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.0922    3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -0.5068    3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -1.4633   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   -3.1574    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -3.8350    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -2.6767    1.6952 H   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  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 34  1  0  0  0  0
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 51119  1  0  0  0  0
 52120  1  0  0  0  0
 52121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H67NO11/c1-9-30-19-24(2)18-25(3)20-37(52-8)35-16-13-27(5)42(50,54-35)39(47)40(48)43-17-11-10-12-31(43)41(49)53-38(28(6)33(45)23-34(30)46)26(4)21-29-14-15-32(44)36(22-29)51-7/h19,21,25,27-33,35-38,44-45,50H,9-18,20,22-23H2,1-8H3/b24-19-,26-21+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,42+/m0/s1

> <INCHI_KEY>
NQOSTUJJRNZJSF-OGNDCYJKSA-N

> <FORMULA>
C42H67NO11

> <MOLECULAR_WEIGHT>
761.994

> <EXACT_MASS>
761.471411981

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
84.01702920298239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
5.885316618000001

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.071406043892338

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.962047365190408

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9370881455248883

> <JCHEM_POLAR_SURFACE_AREA>
169.12999999999997

> <JCHEM_REFRACTIVITY>
204.8625

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006212 (13-Demethoxyascomycin)

     RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
   -2.0554   -6.8422   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -5.3645   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -4.9100   -0.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8943   -5.0191    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -4.2152    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -4.6040    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.9937    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -2.8084    0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0388   -3.3385   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   -1.4199    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -0.3758   -0.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9593   -0.7838   -1.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -0.4632   -2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    0.7968    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0460    1.7241    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    2.7432   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    3.4006   -0.8422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0854    4.8464   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    2.7070   -0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5686    3.0980    0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    1.3459   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    3.1139   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    2.4714   -2.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    4.0877   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    4.8963   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    4.3533   -0.7853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    5.7610   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    6.0075    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920    4.9945    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    3.6067    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    3.4158   -0.0275 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8463    2.0433   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    1.9019   -1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.9201    0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    0.5164    1.3292 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0956    0.4733    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    0.1681    2.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.6908   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    0.6630   -0.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4904    2.0196   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    2.1000   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    0.9678   -1.8191 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9318    1.0891   -1.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -0.3674   -1.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6546   -1.3794   -2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -2.1151   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006212 (13-Demethoxyascomycin)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.055  -6.842  -1.164  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.687  -5.364  -1.365  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.047  -4.910  -0.073  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.894  -5.019   1.110  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.940  -4.215   1.264  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.969  -4.604   2.287  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.159  -2.994   0.519  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.648  -2.808   0.246  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.039  -3.338  -1.115  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.122  -1.420   0.510  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.699  -0.376  -0.452  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.959  -0.784  -1.530  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.572  -0.463  -2.766  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.004   0.797   0.267  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.046   1.724   0.829  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.430   2.743  -0.190  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.267   3.401  -0.842  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.085   4.846  -0.433  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.927   2.707  -0.534  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.569   3.098   0.726  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.155   1.346  -0.649  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.020   3.114  -1.618  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.210   2.471  -2.721  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.984   4.088  -1.647  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.030   4.896  -2.671  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.088   4.353  -0.785  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.513   5.761  -0.617  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.709   6.008   0.835  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.092   4.995   1.748  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.609   3.607   1.430  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.887   3.416  -0.028  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.846   2.043  -0.520  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.634   1.902  -1.757  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.007   0.920   0.181  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.607   0.516   1.329  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.096   0.473   1.161  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.970   0.168   2.337  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.686   0.691  -0.009  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.155   0.663  -0.241  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.490   2.020  -0.883  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.981   2.100  -1.006  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.538   0.968  -1.819  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.932   1.089  -1.780  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.095  -0.367  -1.256  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.655  -1.379  -2.003  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.501  -2.115  -1.165  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.575  -0.377  -1.258  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.026  -0.826   1.733  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.392  -1.277   3.104  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.238  -1.899   0.694  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.531  -2.389   0.834  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.269  -3.019   1.012  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.276  -3.664  -0.213  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.066  -3.139  -1.281  0.00  0.00           O+0
HETATM   55  H   UNK     0      -1.188  -7.497  -1.153  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.660  -6.861  -0.216  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.811  -7.111  -1.961  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.900  -5.354  -2.136  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.606  -4.868  -1.645  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.224  -5.688   0.065  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.711  -5.757   1.914  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.447  -5.211   3.086  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.406  -3.757   2.812  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.740  -5.250   1.812  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.890  -2.130   1.198  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.641  -2.830  -0.403  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.220  -3.464   0.973  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.225  -4.452  -1.063  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.291  -3.198  -1.892  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.040  -2.915  -1.386  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.739  -1.137   1.525  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.238  -1.456   0.638  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.630   0.108  -0.874  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.564  -1.001  -2.739  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.795   0.600  -2.849  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.959  -0.879  -3.574  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.410   0.402   1.127  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.998   1.161   1.077  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.683   2.231   1.738  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.125   2.307  -0.958  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.043   3.560   0.291  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.402   3.384  -1.951  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.013   5.108  -0.265  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.593   5.048   0.546  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.470   5.557  -1.195  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.343   2.299   1.304  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.128   6.473  -1.129  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.498   5.794  -1.173  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.819   5.998   1.045  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.374   7.015   1.162  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.011   5.062   1.794  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.453   5.245   2.787  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.115   2.905   1.871  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.606   3.543   1.970  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.963   3.753  -0.224  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.459   1.170   2.219  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.378   0.353   3.281  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.406  -0.847   2.296  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.819   0.881   2.419  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.992   0.900  -0.831  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.758   0.627   0.673  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.128   2.781  -0.165  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.944   2.121  -1.829  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.241   3.058  -1.493  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.393   2.111   0.031  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.198   1.055  -2.853  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.373   0.525  -2.450  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.446  -0.386  -0.189  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.276  -1.387  -0.792  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.965  -2.938  -1.739  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.947  -2.465  -0.279  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.163  -1.378  -1.032  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.189  -0.078  -2.243  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.093  -0.650   1.740  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.368  -1.794   3.119  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.650  -2.092   3.380  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.243  -0.507   3.862  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.053  -1.463  -0.314  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.701  -3.157   0.210  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.811  -3.835   1.567  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.530  -2.677   1.695  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4   53   60                                             
CONECT    4    3    5   61                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   62   63   64                                             
CONECT    7    5    8   65   66                                             
CONECT    8    7    9   10   67                                             
CONECT    9    8   68   69   70                                             
CONECT   10    8   11   71   72                                             
CONECT   11   10   12   14   73                                             
CONECT   12   11   13                                                       
CONECT   13   12   74   75   76                                             
CONECT   14   11   15   21   77                                             
CONECT   15   14   16   78   79                                             
CONECT   16   15   17   80   81                                             
CONECT   17   16   18   19   82                                             
CONECT   18   17   83   84   85                                             
CONECT   19   17   20   21   22                                             
CONECT   20   19   86                                                       
CONECT   21   19   14                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   87   88                                             
CONECT   28   27   29   89   90                                             
CONECT   29   28   30   91   92                                             
CONECT   30   29   31   93   94                                             
CONECT   31   30   32   26   95                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   48   96                                             
CONECT   36   35   37   38                                                  
CONECT   37   36   97   98   99                                             
CONECT   38   36   39  100                                                  
CONECT   39   38   40   47  101                                             
CONECT   40   39   41  102  103                                             
CONECT   41   40   42  104  105                                             
CONECT   42   41   43   44  106                                             
CONECT   43   42  107                                                       
CONECT   44   42   45   47  108                                             
CONECT   45   44   46                                                       
CONECT   46   45  109  110  111                                             
CONECT   47   44   39  112  113                                             
CONECT   48   35   49   50  114                                             
CONECT   49   48  115  116  117                                             
CONECT   50   48   51   52  118                                             
CONECT   51   50  119                                                       
CONECT   52   50   53  120  121                                             
CONECT   53   52   54    3                                                  
CONECT   54   53                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   20                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   35                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  248    0
END
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3D PDB for NP0006212 (13-Demethoxyascomycin)

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SMILES for NP0006212 (13-Demethoxyascomycin)
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H]
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INCHI for NP0006212 (13-Demethoxyascomycin)
InChI=1S/C42H67NO11/c1-9-30-19-24(2)18-25(3)20-37(52-8)35-16-13-27(5)42(50,54-35)39(47)40(48)43-17-11-10-12-31(43)41(49)53-38(28(6)33(45)23-34(30)46)26(4)21-29-14-15-32(44)36(22-29)51-7/h19,21,25,27-33,35-38,44-45,50H,9-18,20,22-23H2,1-8H3/b24-19-,26-21+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,42+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC42H67NO11
Average Mass761.9940 Da
Monoisotopic Mass761.47141 Da
IUPAC Name(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
Traditional Name(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
CAS Registry NumberNot Available
SMILES
CC[C@@H]1\C=C(C)/C[C@H](C)C[C@H](OC)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
InChI Identifier
InChI=1S/C42H67NO11/c1-9-30-19-24(2)18-25(3)20-37(52-8)35-16-13-27(5)42(50,54-35)39(47)40(48)43-17-11-10-12-31(43)41(49)53-38(28(6)33(45)23-34(30)46)26(4)21-29-14-15-32(44)36(22-29)51-7/h19,21,25,27-33,35-38,44-45,50H,9-18,20,22-23H2,1-8H3/b24-19-,26-21+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,42+/m0/s1
InChI KeyNQOSTUJJRNZJSF-OGNDCYJKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces hygroscopicusNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing  both a cyclic amide and a cyclic ester group.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassMacrolide lactams  
Sub ClassNot Available
Direct ParentMacrolide lactams  
Alternative Parents
Substituents
  • Macrolide lactam
    • 

  • Macrolide
    • 

  • Alpha-amino acid ester
    • 

  • Alpha-amino acid or derivatives
    • 

  • Cyclohexanol
    • 

  • Piperidine
    • 

  • Oxane
    • 

  • Tertiary carboxylic acid amide
    • 

  • Cyclic alcohol
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Lactam
    • 

  • Ketone
    • 

  • Hemiacetal
    • 

  • Carboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.44ALOGPS
logP5.89ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area169.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity204.86 m³·mol⁻¹ChemAxon
Polarizability84.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA013610  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439767  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139586864  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Carney JR, Ashley GW, Arslanian RL, Buchannan GO: Structure elucidation of new ascomycins produced by genetic engineering. J Antibiot (Tokyo). 2005 Nov;58(11):715-21. doi: 10.1038/ja.2005.97. [PubMed:16466025  ]