NP-MRD: Showing NP-Card for Divergolide C (NP0009761)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:19:47 UTC

Updated at

2021-07-15 17:04:11 UTC

NP-MRD ID

NP0009761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Divergolide C

Provided By

NPAtlas

Description

(9R,10Z,12S,13S,16S)-9-ethyl-4,12,19,23,25-pentahydroxy-3,16-dimethyl-13-(2-methylprop-1-en-1-yl)-14-oxa-20-azatetracyclo[19.3.1.0⁵,²⁴.0¹⁶,²²]Pentacosa-1(25),2,4,10,17,19,21,23-octaene-6,15-dione belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Divergolide C is found in Streptomyces sp. Divergolide C was first documented in 2014 (PMID: 24661134). Based on a literature review very few articles have been published on (9R,10Z,12S,13S,16S)-9-ethyl-4,12,19,23,25-pentahydroxy-3,16-dimethyl-13-(2-methylprop-1-en-1-yl)-14-oxa-20-azatetracyclo[19.3.1.0⁵,²⁴.0¹⁶,²²]Pentacosa-1(25),2,4,10,17,19,21,23-octaene-6,15-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106523D          

 75 78  0  0  0  0            999 V2000
    3.1278    3.8437    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    3.5450    0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3946    3.4341   -0.6626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0521    2.4375   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    1.3581   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    0.4948    0.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1785    0.6608    1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.9993   -0.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6933   -1.1975   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -1.7145   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -2.1767    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -1.8552   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.5089   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -2.6776   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -3.5994   -1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -2.9523   -0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2652   -4.1671   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -3.4688    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -4.0845    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -4.3744    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -5.4424    2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -3.5085    1.6731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -2.2765    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.9233   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -0.6558   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.3367   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    0.2036   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.5299   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    2.2932   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    3.6019   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    1.8421    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067    2.6654    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    0.5735    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.1993    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.4454    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -1.8658    2.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    2.4016   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    3.1760   -2.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    2.3863   -1.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0642    3.7184   -1.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3167    3.5734    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    4.9194    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    3.2628    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    2.6682    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    4.4762    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    4.4127   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.5735   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.0766   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.5452    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    0.7189    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.4693    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.8921   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -2.7682    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -2.8067    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -1.2790    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -0.8421   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -2.5412   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -2.0668   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -5.1173   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -4.1569   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -4.1468   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -3.3393    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -4.4131    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -3.7582    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -0.1295   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    4.1239   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233    2.0414    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    3.5627    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535    3.0281    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    0.1568    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -1.5184    2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6878   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    2.1992   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    4.4049   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    4.0768   -0.2346 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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  3  1  0  0  0  0
 24 16  1  0  0  0  0
 34 27  1  0  0  0  0
 35 23  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  6  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  1  0  0  0
  7 50  1  0  0  0  0
  8 51  1  1  0  0  0
  9 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 22 64  1  0  0  0  0
 26 65  1  0  0  0  0
 30 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 36 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.1278    3.8437    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    3.5450    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    3.4341   -0.6626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0521    2.4375   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    1.3581   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    0.4948    0.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1785    0.6608    1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.9993   -0.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6933   -1.1975   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -1.7145   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -2.1767    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -1.8552   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.5089   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -2.6776   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -3.5994   -1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -2.9523   -0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2652   -4.1671   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -3.4688    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -4.0845    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -4.3744    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -5.4424    2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -3.5085    1.6731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -2.2765    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.9233   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -0.6558   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.3367   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    0.2036   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.5299   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    2.2932   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    3.6019   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    1.8421    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067    2.6654    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    0.5735    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.1993    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.4454    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -1.8658    2.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    2.4016   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    3.1760   -2.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    2.3863   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    3.7184   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    3.5734    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    4.9194    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    3.2628    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    2.6682    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    4.4762    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    4.4127   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.5735   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.0766   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.5452    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    0.7189    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.4693    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.8921   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -2.7682    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -2.8067    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -1.2790    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -0.8421   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -2.5412   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -2.0668   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -5.1173   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -4.1569   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -4.1468   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -3.3393    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -4.4131    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -3.7582    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -0.1295   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    4.1239   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233    2.0414    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    3.5627    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535    3.0281    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    0.1568    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -1.5184    2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6878   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    2.1992   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    4.4049   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    4.0768   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 28 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40  3  1  0
 24 16  1  0
 34 27  1  0
 35 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  6
  4 47  1  0
  5 48  1  0
  6 49  1  1
  7 50  1  0
  8 51  1  1
  9 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  0
 26 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 36 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
M  END


  Mrv1652306242106523D          

 75 78  0  0  0  0            999 V2000
    3.1278    3.8437    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    3.5450    0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3946    3.4341   -0.6626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0521    2.4375   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    1.3581   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    0.4948    0.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1785    0.6608    1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.9993   -0.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6933   -1.1975   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -1.7145   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -2.1767    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -1.8552   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.5089   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -2.6776   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -3.5994   -1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -2.9523   -0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2652   -4.1671   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -3.4688    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -4.0845    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -4.3744    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -5.4424    2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -3.5085    1.6731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -2.2765    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.9233   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -0.6558   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.3367   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    0.2036   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.5299   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    2.2932   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    3.6019   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    1.8421    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067    2.6654    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    0.5735    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.1993    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.4454    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -1.8658    2.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    2.4016   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    3.1760   -2.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    2.3863   -1.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0642    3.7184   -1.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3167    3.5734    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    4.9194    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    3.2628    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    2.6682    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    4.4762    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    4.4127   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.5735   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.0766   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.5452    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    0.7189    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.4693    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.8921   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -2.7682    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -2.8067    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -1.2790    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -0.8421   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -2.5412   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -2.0668   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -5.1173   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -4.1569   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -4.1468   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -3.3393    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -4.4131    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -3.7582    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -0.1295   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    4.1239   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233    2.0414    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    3.5627    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535    3.0281    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    0.1568    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -1.5184    2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6878   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    2.1992   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    4.4049   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    4.0768   -0.2346 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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  3  1  0  0  0  0
 24 16  1  0  0  0  0
 34 27  1  0  0  0  0
 35 23  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  6  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  1  0  0  0
  7 50  1  0  0  0  0
  8 51  1  1  0  0  0
  9 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 22 64  1  0  0  0  0
 26 65  1  0  0  0  0
 30 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 36 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C(C(O[H])=C3C2=C(O[H])C2=C1N([H])C(=O)C([H])=C([H])[C@@]2(C(=O)O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])\C([H])=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C3=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H35NO8/c1-6-17-7-9-19(33)21(13-15(2)3)40-30(39)31(5)12-11-22(35)32-26-25(31)29(38)23-18(28(26)37)14-16(4)27(36)24(23)20(34)10-8-17/h7,9,11-14,17,19,21,33,36-38H,6,8,10H2,1-5H3,(H,32,35)/b9-7-/t17-,19-,21-,31-/m0/s1

> <INCHI_KEY>
CCFSPNORXJJQIM-LIDOOXRLSA-N

> <FORMULA>
C31H35NO8

> <MOLECULAR_WEIGHT>
549.62

> <EXACT_MASS>
549.236267091

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.74768241932361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,10Z,12S,13S,16S)-9-ethyl-4,12,23,25-tetrahydroxy-3,16-dimethyl-13-(2-methylprop-1-en-1-yl)-14-oxa-20-azatetracyclo[19.3.1.0^{5,24}.0^{16,22}]pentacosa-1(25),2,4,10,17,21,23-heptaene-6,15,19-trione

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
5.560474318999999

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.24424342925417

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.174459177517823

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6586419139671689

> <JCHEM_POLAR_SURFACE_AREA>
153.39

> <JCHEM_REFRACTIVITY>
154.78849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10Z,12S,13S,16S)-9-ethyl-4,12,23,25-tetrahydroxy-3,16-dimethyl-13-(2-methylprop-1-en-1-yl)-14-oxa-20-azatetracyclo[19.3.1.0^{5,24}.0^{16,22}]pentacosa-1(25),2,4,10,17,21,23-heptaene-6,15,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.1278    3.8437    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    3.5450    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    3.4341   -0.6626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0521    2.4375   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    1.3581   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    0.4948    0.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1785    0.6608    1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.9993   -0.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6933   -1.1975   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -1.7145   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -2.1767    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -1.8552   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.5089   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -2.6776   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -3.5994   -1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -2.9523   -0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2652   -4.1671   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -3.4688    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -4.0845    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -4.3744    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -5.4424    2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -3.5085    1.6731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -2.2765    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.9233   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -0.6558   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.3367   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    0.2036   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.5299   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    2.2932   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    3.6019   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    1.8421    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067    2.6654    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    0.5735    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.1993    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.4454    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -1.8658    2.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    2.4016   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    3.1760   -2.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    2.3863   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    3.7184   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    3.5734    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    4.9194    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    3.2628    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    2.6682    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    4.4762    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    4.4127   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.5735   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.0766   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.5452    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    0.7189    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.4693    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.8921   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -2.7682    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -2.8067    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -1.2790    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -0.8421   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -2.5412   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -2.0668   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -5.1173   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -4.1569   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -4.1468   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -3.3393    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -4.4131    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -3.7582    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -0.1295   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    4.1239   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233    2.0414    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    3.5627    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535    3.0281    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    0.1568    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -1.5184    2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6878   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    2.1992   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    4.4049   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    4.0768   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 28 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40  3  1  0
 24 16  1  0
 34 27  1  0
 35 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  6
  4 47  1  0
  5 48  1  0
  6 49  1  1
  7 50  1  0
  8 51  1  1
  9 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  0
 26 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 36 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.128   3.844   1.101  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.651   3.545   0.785  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.395   3.434  -0.663  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.052   2.438  -1.467  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.640   1.358  -1.056  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.208   0.495   0.016  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.179   0.661   1.059  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.401  -0.999  -0.333  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.693  -1.198  -1.039  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.782  -1.714  -0.498  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.869  -2.177   0.915  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.012  -1.855  -1.327  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.311  -1.509  -0.916  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.618  -2.678  -1.070  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.850  -3.599  -1.894  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.539  -2.952  -0.210  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.265  -4.167  -0.815  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.110  -3.469   1.016  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.341  -4.085   2.072  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.800  -4.374   2.173  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.122  -5.442   2.733  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.821  -3.509   1.673  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.590  -2.276   0.914  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.652  -1.923  -0.067  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.722  -0.656  -0.716  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.831  -0.337  -1.743  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.757   0.204  -0.285  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.995   1.530  -0.692  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.039   2.293  -0.158  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.259   3.602  -0.592  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.895   1.842   0.788  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.007   2.665   1.345  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.696   0.574   1.222  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.673  -0.199   0.709  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.612  -1.445   1.324  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.507  -1.866   2.294  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.148   2.402  -1.556  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.745   3.176  -2.338  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.662   2.386  -1.526  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.064   3.718  -1.042  0.00  0.00           C+0
HETATM   41  H   UNK     0       3.317   3.573   2.158  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.344   4.919   0.928  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.718   3.263   0.380  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.407   2.668   1.408  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.151   4.476   1.227  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.882   4.413  -1.070  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.084   2.574  -2.585  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.562   1.077  -1.582  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.236   0.545   0.438  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.724   0.719   1.936  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.542  -1.469   0.680  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.717  -0.892  -2.063  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.990  -2.768   1.244  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.792  -2.807   1.070  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.054  -1.279   1.563  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.508  -0.842  -1.297  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.755  -2.541  -0.861  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.806  -2.067  -2.381  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.842  -5.117  -0.430  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.103  -4.157  -1.914  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.324  -4.147  -0.539  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.213  -3.339   1.108  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.286  -4.413   2.886  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.840  -3.758   1.868  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.268  -0.130  -2.395  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.003   4.124  -0.198  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.623   2.041   1.994  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.614   3.563   1.866  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.654   3.028   0.515  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.352   0.157   1.984  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.259  -1.518   2.737  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.357   1.688  -0.702  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.184   2.199  -2.483  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.142   4.405  -1.893  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.680   4.077  -0.235  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   40   46                                             
CONECT    4    3    5   47                                                  
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8   49                                             
CONECT    7    6   50                                                       
CONECT    8    6    9   13   51                                             
CONECT    9    8   10   52                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   53   54   55                                             
CONECT   12   10   56   57   58                                             
CONECT   13    8   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   24                                             
CONECT   17   16   59   60   61                                             
CONECT   18   16   19   62                                                  
CONECT   19   18   20   63                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   64                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25   16                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   65                                                       
CONECT   27   25   28   34                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   66                                                       
CONECT   31   29   32   33                                                  
CONECT   32   31   67   68   69                                             
CONECT   33   31   34   70                                                  
CONECT   34   33   35   27                                                  
CONECT   35   34   36   23                                                  
CONECT   36   35   71                                                       
CONECT   37   28   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   72   73                                             
CONECT   40   39    3   74   75                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   22                                                            
CONECT   65   26                                                            
CONECT   66   30                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   36                                                            
CONECT   72   39                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    3.1278    3.8437    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    3.5450    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    3.4341   -0.6626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0521    2.4375   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    1.3581   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    0.4948    0.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1785    0.6608    1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.9993   -0.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6933   -1.1975   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -1.7145   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -2.1767    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -1.8552   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.5089   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -2.6776   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -3.5994   -1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -2.9523   -0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2652   -4.1671   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -3.4688    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -4.0845    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -4.3744    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -5.4424    2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -3.5085    1.6731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -2.2765    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.9233   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -0.6558   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.3367   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    0.2036   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.5299   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    2.2932   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    3.6019   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    1.8421    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067    2.6654    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    0.5735    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.1993    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.4454    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -1.8658    2.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    2.4016   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    3.1760   -2.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    2.3863   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    3.7184   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    3.5734    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    4.9194    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    3.2628    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    2.6682    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    4.4762    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    4.4127   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.5735   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.0766   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.5452    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    0.7189    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.4693    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.8921   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -2.7682    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -2.8067    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -1.2790    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -0.8421   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -2.5412   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -2.0668   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -5.1173   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -4.1569   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -4.1468   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -3.3393    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -4.4131    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -3.7582    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -0.1295   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    4.1239   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233    2.0414    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    3.5627    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535    3.0281    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    0.1568    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -1.5184    2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6878   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    2.1992   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    4.4049   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    4.0768   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 28 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40  3  1  0
 24 16  1  0
 34 27  1  0
 35 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  6
  4 47  1  0
  5 48  1  0
  6 49  1  1
  7 50  1  0
  8 51  1  1
  9 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  0
 26 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 36 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₅NO₈

Average Mass

549.6200 Da

Monoisotopic Mass

549.23627 Da

IUPAC Name

(9R,10Z,12S,13S,16S)-9-ethyl-4,12,23,25-tetrahydroxy-3,16-dimethyl-13-(2-methylprop-1-en-1-yl)-14-oxa-20-azatetracyclo[19.3.1.0^{5,24}.0^{16,22}]pentacosa-1(25),2,4,10,17,21,23-heptaene-6,15,19-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1CCC(=O)C2=C3C(O)=C4C(NC(=O)C=C[C@]4(C)C(=O)O[C@@H](C=C(C)C)[C@@H](O)\C=C/1)=C(O)C3=CC(C)=C2O

InChI Identifier

InChI=1S/C31H35NO8/c1-6-17-7-9-19(33)21(13-15(2)3)40-30(39)31(5)12-11-22(35)32-26-25(31)29(38)23-18(28(26)37)14-16(4)27(36)24(23)20(34)10-8-17/h7,9,11-14,17,19,21,33,36-38H,6,8,10H2,1-5H3,(H,32,35)/b9-7-/t17-,19-,21-,31-/m0/s1

InChI Key

CCFSPNORXJJQIM-LIDOOXRLSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces sp.	NPAtlas	21308920

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Macrolide
Benzazepine
2-naphthol
1-naphthol
Naphthalene
Hydroquinone
Aryl ketone
Aryl alkyl ketone
Phenol
Azepine
Benzenoid
Vinylogous acid
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Lactone
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
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	3.69	ALOGPS
logP	5.56	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.39 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	154.79 m³·mol⁻¹	ChemAxon
Polarizability	58.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024807

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74169143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102590737

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nawrat CC, Kitson RR, Moody CJ: Toward the total synthesis of hygrocin B and divergolide C: construction of the naphthoquinone-azepinone core. Org Lett. 2014 Apr 4;16(7):1896-9. doi: 10.1021/ol5003847. Epub 2014 Mar 25. [PubMed:24661134 ]

Showing NP-Card for Divergolide C (NP0009761)

MOL for NP0009761 (Divergolide C)

3D MOL for NP0009761 (Divergolide C)

3D SDF for NP0009761 (Divergolide C)

3D-SDF for NP0009761 (Divergolide C)

PDB for NP0009761 (Divergolide C)

3D PDB for NP0009761 (Divergolide C)

SMILES for NP0009761 (Divergolide C)

INCHI for NP0009761 (Divergolide C)

Structure for NP0009761 (Divergolide C)

3D Structure for NP0009761 (Divergolide C)