NP-MRD: Showing NP-Card for Chaxamycin A (NP0010015)

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Record Information

Version

1.0

Created at

2021-01-05 19:40:34 UTC

Updated at

2021-07-15 17:04:53 UTC

NP-MRD ID

NP0010015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaxamycin A

Provided By

NPAtlas

Description

(7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-2,4,10,12,14,16,22-heptahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]Octacosa-1,3,5(27),7,18,20,22,24-octaene-6,26,28-trione belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Chaxamycin A is found in Streptomyces. It was first documented in 2011 (PMID: 21553813). Based on a literature review very few articles have been published on (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-2,4,10,12,14,16,22-heptahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]Octacosa-1,3,5(27),7,18,20,22,24-octaene-6,26,28-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121303D          

 91 93  0  0  0  0            999 V2000
    0.8589    3.5759    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.8640    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    3.1314   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    4.3632   -1.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    4.5268   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    4.8816   -3.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    4.4562   -3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    4.5784   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.7713   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    2.4503   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    1.6690   -2.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1026    2.2588   -3.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.6158   -1.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5654    2.6114   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    0.2479   -0.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5012   -0.7666   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    0.0166    0.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9823    1.2164    1.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -1.0776    1.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7724   -0.9725    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -2.4704    0.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2136   -3.2754    1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -2.7803    0.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8264   -3.7873   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -3.3789    1.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4931   -4.7252    1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -2.6673    1.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0138   -2.2106   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -1.4664    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.1955    3.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -0.8105    4.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -1.2736    2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -1.8743    3.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -0.6739    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -1.5057    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -2.7332    1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -1.2206   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -2.1444   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -0.0450   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    0.3453   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.8228   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5303    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    1.5489    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.5885    2.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    2.0833   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    2.0620   -1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    2.8431    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    4.5573    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    3.5626    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    5.3262   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    4.2864   -4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    5.3227   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    4.2497   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.8713   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.6426   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.6851   -4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.2899   -3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    2.2462   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    1.8235   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    3.4805   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169    0.2835   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -1.6376   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -0.3403   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.1577   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -0.0184   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    1.0167    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.9091    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -1.3404    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666    0.0727    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086   -1.5993    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004   -2.8817    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -4.2326    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -1.8759   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -4.2887   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -4.6133   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -3.3651   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -3.2821    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -5.2989    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -3.3959    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -2.7871   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -2.5184   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.1299   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.8345    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -0.5525    4.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    0.0215    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -1.7465    5.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -3.3346    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -1.9439   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -2.3081   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645   -3.1552   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.1946   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 41 45  1  0  0  0  0
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 43  2  1  0  0  0  0
 45  3  1  0  0  0  0
 42 34  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  4 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  6  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  6  0  0  0
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 19 67  1  1  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  6  0  0  0
 22 72  1  0  0  0  0
 23 73  1  6  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 77  1  1  0  0  0
 26 78  1  0  0  0  0
 27 79  1  1  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 29 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 36 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 40 91  1  0  0  0  0
M  END

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
    0.8589    3.5759    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.8640    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    3.1314   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    4.3632   -1.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    4.5268   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    4.8816   -3.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    4.4562   -3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    4.5784   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.7713   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    2.4503   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    1.6690   -2.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1026    2.2588   -3.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.6158   -1.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5654    2.6114   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    0.2479   -0.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5012   -0.7666   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    0.0166    0.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9823    1.2164    1.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -1.0776    1.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7724   -0.9725    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -2.4704    0.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2136   -3.2754    1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -2.7803    0.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8264   -3.7873   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -3.3789    1.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4931   -4.7252    1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -2.6673    1.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0138   -2.2106   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -1.4664    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.1955    3.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -0.8105    4.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -1.2736    2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -1.8743    3.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -0.6739    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -1.5057    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -2.7332    1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -1.2206   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -2.1444   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -0.0450   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    0.3453   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.8228   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5303    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    1.5489    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.5885    2.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    2.0833   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    2.0620   -1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    2.8431    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    4.5573    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    3.5626    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    5.3262   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    4.2864   -4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121303D          

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M  END
> <DATABASE_ID>
NP0010015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C2C3=C1C(=O)C(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])=C(C3=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H45NO10/c1-14-11-9-10-12-22(37)36-26-17(4)32(43)23-24(33(44)21(8)34(45)25(23)35(26)46)29(40)16(3)13-15(2)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-15,18-20,27-28,30-31,38-39,41-42,44-45H,1-8H3,(H,36,37)/b11-9-,12-10-,16-13-/t14-,15-,18+,19+,20+,27-,28-,30+,31+/m0/s1

> <INCHI_KEY>
OWRAZHDHNJAEKU-KMCNNNRCSA-N

> <FORMULA>
C35H45NO10

> <MOLECULAR_WEIGHT>
639.742

> <EXACT_MASS>
639.304346653

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.70775058791313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.576351838333335

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.766630289541402

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6298532005219855

> <JCHEM_PKA_STRONGEST_BASIC>
-2.985571235080691

> <JCHEM_POLAR_SURFACE_AREA>
201.68999999999997

> <JCHEM_REFRACTIVITY>
177.4773000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
    0.8589    3.5759    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.8640    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    3.1314   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    4.3632   -1.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    4.5268   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    4.8816   -3.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    4.4562   -3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    4.5784   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.7713   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    2.4503   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    1.6690   -2.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1026    2.2588   -3.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.6158   -1.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5654    2.6114   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    0.2479   -0.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5012   -0.7666   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    0.0166    0.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9823    1.2164    1.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -1.0776    1.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7724   -0.9725    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -2.4704    0.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2136   -3.2754    1.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -2.7803    0.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8264   -3.7873   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -3.3789    1.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4931   -4.7252    1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -2.6673    1.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0138   -2.2106   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -1.4664    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.1955    3.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -0.8105    4.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -1.2736    2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -1.8743    3.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -0.6739    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -1.5057    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -2.7332    1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -1.2206   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -2.1444   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -0.0450   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    0.3453   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.8228   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5303    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    1.5489    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.5885    2.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    2.0833   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    2.0620   -1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    2.8431    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    4.5573    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    3.5626    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    5.3262   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    4.2864   -4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    5.3227   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    4.2497   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.8713   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.6426   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.6851   -4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.2899   -3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    2.2462   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    1.8235   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    3.4805   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169    0.2835   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -1.6376   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -0.3403   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.1577   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -0.0184   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    1.0167    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.9091    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -1.3404    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666    0.0727    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086   -1.5993    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004   -2.8817    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -4.2326    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -1.8759   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -4.2887   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -4.6133   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -3.3651   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -3.2821    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -5.2989    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -3.3959    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -2.7871   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -2.5184   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.1299   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.8345    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -0.5525    4.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    0.0215    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -1.7465    5.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -3.3346    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -1.9439   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -2.3081   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645   -3.1552   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.1946   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 41 45  1  0
 45 46  2  0
 43  2  1  0
 45  3  1  0
 42 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  6
 12 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  6
 14 60  1  0
 15 61  1  1
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  6
 18 66  1  0
 19 67  1  1
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  6
 22 72  1  0
 23 73  1  6
 24 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  1
 26 78  1  0
 27 79  1  1
 28 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 40 91  1  0
M  END

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       0.859   3.576   1.464  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.944   2.864   0.618  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.595   3.131  -0.493  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.441   4.363  -1.324  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.698   4.527  -2.516  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.537   4.882  -3.498  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.387   4.456  -3.060  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   4.578  -2.408  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.030   3.771  -1.252  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.097   2.450  -1.211  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.003   1.669  -2.076  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.103   2.259  -3.458  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.396   1.616  -1.501  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.565   2.611  -0.536  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.729   0.248  -0.952  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.501  -0.767  -2.052  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.885   0.017   0.263  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.982   1.216   1.026  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.305  -1.078   1.166  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.772  -0.973   1.529  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.038  -2.470   0.749  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.214  -3.275   1.905  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.666  -2.780   0.246  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.826  -3.787  -0.873  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742  -3.379   1.281  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.493  -4.725   1.053  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.598  -2.667   1.326  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.014  -2.211  -0.053  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.501  -1.466   2.235  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.446  -1.196   3.127  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.043  -0.811   4.507  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.872  -1.274   2.773  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.678  -1.874   3.537  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.455  -0.674   1.541  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.405  -1.506   0.974  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.737  -2.733   1.588  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.074  -1.221  -0.177  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.074  -2.144  -0.749  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.768  -0.045  -0.776  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.394   0.345  -1.959  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.801   0.823  -0.211  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.123   0.530   0.959  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.211   1.549   1.355  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.419   1.589   2.407  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.554   2.083  -0.930  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.337   2.062  -1.991  0.00  0.00           O+0
HETATM   47  H   UNK     0      -0.002   2.843   1.599  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.581   4.557   1.310  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.296   3.563   2.529  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.978   5.326  -1.016  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.198   4.286  -4.176  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.548   5.323  -2.748  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.229   4.250  -0.264  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.477   1.871  -0.515  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.563   0.643  -2.175  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.854   1.685  -4.080  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.499   3.290  -3.473  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.113   2.246  -3.959  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.165   1.823  -2.288  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.467   3.481  -1.001  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.817   0.284  -0.722  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.215  -1.638  -1.965  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.731  -0.340  -3.058  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.482  -1.158  -2.113  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.845  -0.018  -0.052  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.763   1.017   1.969  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.760  -0.909   2.143  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.434  -1.340   0.746  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.967   0.073   1.849  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.909  -1.599   2.452  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.800  -2.882   0.039  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.096  -4.233   1.674  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.191  -1.876  -0.236  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.836  -4.289  -0.828  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.099  -4.613  -0.747  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.638  -3.365  -1.880  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.188  -3.282   2.286  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.767  -5.299   1.809  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.343  -3.396   1.653  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.440  -2.787  -0.839  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.080  -2.518  -0.274  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.961  -1.130  -0.180  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.372  -0.835   2.128  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.034  -0.553   4.563  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.591   0.022   4.939  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.147  -1.746   5.134  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.426  -3.335   1.185  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.422  -1.944  -1.748  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.904  -2.308  -0.026  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.564  -3.155  -0.814  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.086  -0.195  -2.402  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   43                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   51                                                  
CONECT    8    7    9   52                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   54                                                  
CONECT   11   10   12   13   55                                             
CONECT   12   11   56   57   58                                             
CONECT   13   11   14   15   59                                             
CONECT   14   13   60                                                       
CONECT   15   13   16   17   61                                             
CONECT   16   15   62   63   64                                             
CONECT   17   15   18   19   65                                             
CONECT   18   17   66                                                       
CONECT   19   17   20   21   67                                             
CONECT   20   19   68   69   70                                             
CONECT   21   19   22   23   71                                             
CONECT   22   21   72                                                       
CONECT   23   21   24   25   73                                             
CONECT   24   23   74   75   76                                             
CONECT   25   23   26   27   77                                             
CONECT   26   25   78                                                       
CONECT   27   25   28   29   79                                             
CONECT   28   27   80   81   82                                             
CONECT   29   27   30   83                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   84   85   86                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   87                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37   88   89   90                                             
CONECT   39   37   40   41                                                  
CONECT   40   39   91                                                       
CONECT   41   39   42   45                                                  
CONECT   42   41   43   34                                                  
CONECT   43   42   44    2                                                  
CONECT   44   43                                                            
CONECT   45   41   46    3                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   40                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

RDKit          3D

91 93  0  0  0  0  0  0  0  0999 V2000
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  4 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
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 12 57  1  0
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 27 79  1  1
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 31 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 40 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₅NO₁₀

Average Mass

639.7420 Da

Monoisotopic Mass

639.30435 Da

IUPAC Name

(7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

Traditional Name

(7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

CAS Registry Number

Not Available

SMILES

C[C@H]1\C=C/C=C\C(=O)NC2=C(C)C(=O)C3=C(C(O)=C(C)C(O)=C3C2=O)C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C35H45NO10/c1-14-11-9-10-12-22(37)36-26-17(4)32(43)23-24(33(44)21(8)34(45)25(23)35(26)46)29(40)16(3)13-15(2)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-15,18-20,27-28,30-31,38-39,41-42,44-45H,1-8H3,(H,36,37)/b11-9-,12-10-,16-13-/t14-,15-,18+,19+,20+,27-,28-,30+,31+/m0/s1

InChI Key

OWRAZHDHNJAEKU-KMCNNNRCSA-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
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	21553813

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
Vinylogous acid
Cyclic carboximidic acid
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	2.53	ALOGPS
logP	3.58	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	5.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	201.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	177.48 m³·mol⁻¹	ChemAxon
Polarizability	66.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015733

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

79715922

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rateb ME, Houssen WE, Arnold M, Abdelrahman MH, Deng H, Harrison WT, Okoro CK, Asenjo JA, Andrews BA, Ferguson G, Bull AT, Goodfellow M, Ebel R, Jaspars M: Chaxamycins A-D, bioactive ansamycins from a hyper-arid desert Streptomyces sp. J Nat Prod. 2011 Jun 24;74(6):1491-9. doi: 10.1021/np200320u. Epub 2011 May 9. [PubMed:21553813 ]

Showing NP-Card for Chaxamycin A (NP0010015)

MOL for NP0010015 (Chaxamycin A)

3D MOL for NP0010015 (Chaxamycin A)

3D SDF for NP0010015 (Chaxamycin A)

3D-SDF for NP0010015 (Chaxamycin A)

PDB for NP0010015 (Chaxamycin A)

3D PDB for NP0010015 (Chaxamycin A)

SMILES for NP0010015 (Chaxamycin A)

INCHI for NP0010015 (Chaxamycin A)

Structure for NP0010015 (Chaxamycin A)

3D Structure for NP0010015 (Chaxamycin A)