NP-MRD: Showing NP-Card for 90720A (NP0069513)

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Record Information

Version

2.0

Created at

2022-04-28 14:52:36 UTC

Updated at

2022-04-28 14:52:36 UTC

NP-MRD ID

NP0069513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

90720A

Description

(2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2R)-1,2-dihydroxy-3-(sulfooxy)propylidene]amino}-3-methylpentanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 90720A is found in Microchazete loktakensis. Based on a literature review very few articles have been published on (2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2R)-1,2-dihydroxy-3-(sulfooxy)propylidene]amino}-3-methylpentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216522D          

 72 74  0  0  1  0            999 V2000
   -0.3911   -2.7133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2159   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -1.3026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6748   -0.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    1.0153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7590    1.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    0.8851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1965    0.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0213    0.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523   -1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -0.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7019   -1.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -2.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -1.9363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0833   -2.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -2.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -3.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.9722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0058   -1.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -0.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -2.6954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0366   -3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -2.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -3.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -3.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -2.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    1.5995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    3.0285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7685    3.7429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0565    3.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    4.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    4.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    3.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    3.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    4.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    3.7429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6560    3.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    4.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    4.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935    5.1719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    5.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080    4.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    5.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    2.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    3.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    3.1102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    4.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -3.5355    0.0000 O   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 33  1  0  0  0  0
 21 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 17 42  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 13 45  1  6  0  0  0
 12 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  6  0  0  0
 49 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  2  0  0  0  0
 61 64  1  0  0  0  0
  8 65  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
  1 72  1  6  0  0  0
M  END

     RDKit          3D

144146  0  0  0  0  0  0  0  0999 V2000
   -0.6524    9.3908    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    8.6266    0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    8.2817    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    8.9970    1.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    7.2298   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    6.3100   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    5.2878   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    4.2988   -2.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    3.5370   -1.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7075    3.0013   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    2.1846   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    2.6135    0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    0.8786   -0.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458    0.8549   -0.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.0579   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   -1.0804    0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    0.1117   -0.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7198   -0.7695    0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.3319    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2114    0.8535    1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5167   -1.2025    2.4610 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5913   -0.5072    3.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292   -2.4383    1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074   -3.1436    2.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4366   -4.5446    2.4359 S   0  0  2  0  0  6  0  0  0  0  0  0
    9.5874   -5.7019    2.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7679   -4.6712    3.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306   -4.5437    0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -0.4968   -1.5869 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8575   -0.5239   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -1.8998   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071   -2.4896   -3.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -0.2511    0.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3024    0.1270    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.3711   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -1.3209   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -1.4274   -2.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -2.4281   -0.6588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4191   -3.7747   -1.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2127   -4.9173   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -3.8770   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -2.3960   -1.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -2.4517   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -2.5865   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -2.3639    1.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2005   -3.3689    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149   -3.5754    2.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946   -4.3813    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552   -4.5816    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4111   -3.9826    2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7915   -4.1943    2.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -3.1852    3.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -2.9938    3.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.0178    1.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.0691    3.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    0.2297    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    0.9012    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    1.0614    0.6217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9564    0.5100    0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3733    0.2139    2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    1.6819    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3074    1.1678    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    1.6145   -0.6644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    2.6184   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    3.6135   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    2.6405   -2.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7044    2.1100   -3.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    1.9993   -2.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634    0.9135   -1.7909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0154   -0.0345   -2.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    1.9486   -2.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    2.5302   -2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    2.1936   -3.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    9.4713    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    9.0562    2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    7.1336    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    5.8761   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282216522D          

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 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
  1 72  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0069513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](O)COS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H]([C@@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H72N10O16S/c1-9-23(5)34(52-39(61)31(57)21-70-72(67,68)69)40(62)53-35-25(7)71-44(66)33(22(3)4)51-38(60)30(20-26-13-15-27(56)16-14-26)54(8)43(65)36(24(6)10-2)55-32(58)18-17-29(42(55)64)50-37(59)28(49-41(35)63)12-11-19-48-45(46)47/h13-16,22-25,28-36,56-58H,9-12,17-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H4,46,47,48)(H,67,68,69)/t23-,24-,25+,28-,29-,30-,31+,32+,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
NPEYNCFAMDJLFM-SZQPDMQQSA-N

> <FORMULA>
C45H72N10O16S

> <MOLECULAR_WEIGHT>
1041.19

> <EXACT_MASS>
1040.484847452

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
104.6468855867255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[(1S,2S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethoxy]sulfonic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.6795543127593398

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.494890292911865

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8641971794064531

> <JCHEM_PKA_STRONGEST_BASIC>
11.205541200436485

> <JCHEM_POLAR_SURFACE_AREA>
398.60999999999996

> <JCHEM_REFRACTIVITY>
263.86800000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(1S,2S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.730  -5.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.270  -5.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.068  -3.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.328  -2.432   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.126  -1.115   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.381   0.396   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.850   0.222   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.733   1.895   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.417   2.694   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.250   1.689   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.331   0.151   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.435   1.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.233   0.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.773   0.369   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.572  -0.948   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.831  -2.298   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.111  -0.914   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.910  -2.231   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.169  -3.581   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.589  -4.177   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.630  -3.614   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.889  -4.965   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.349  -4.998   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.543  -6.526   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.550  -3.681   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.011  -3.715   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.788  -2.398   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.047  -1.048   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.810  -5.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.068  -6.297   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.608  -6.348   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.867  -7.698   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.688  -6.281   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.428  -4.931   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.968  -4.898   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.709  -3.548   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.249  -3.514   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.047  -4.831   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.307  -6.181   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.767  -6.214   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.587  -4.797   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.852   0.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.392   0.469   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.054   1.752   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.493  -1.015   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       2.205   2.986   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       1.435   4.319   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.105   4.319   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.205   5.653   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.435   6.987   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.105   6.987   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.875   8.321   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.205   8.321   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       3.745   5.653   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       4.515   6.987   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.745   8.321   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.055   6.987   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.825   5.653   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.825   8.321   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.365   8.321   0.000  0.00  0.00           O+0
HETATM   61  S   UNK     0       9.135   9.654   0.000  0.00  0.00           S+0
HETATM   62  O   UNK     0       9.905  10.988   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.468   8.884   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.801  10.424   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.154   2.491   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.348   4.019   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.768   4.614   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      -5.962   6.142   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      -7.382   6.738   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      -8.608   5.806   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      -7.576   8.265   0.000  0.00  0.00           N+0
HETATM   72  O   UNK     0      -0.858  -6.600   0.000  0.00  0.00           O+0
CONECT    1    2   26   72                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   65                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   46                                                  
CONECT   13   12   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   34                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25    1   27                                                  
CONECT   27   26    4   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   22                                                            
CONECT   34   21   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   17   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   13                                                            
CONECT   46   12   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   49   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61                                                            
CONECT   65    8   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72    1                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-{[(2R)-1,2-dihydroxy-3-(sulfooxy)propylidene]amino}-3-methylpentanimidate	Generator
(2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-{[(2R)-1,2-dihydroxy-3-(sulphooxy)propylidene]amino}-3-methylpentanimidate	Generator
(2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-{[(2R)-1,2-dihydroxy-3-(sulphooxy)propylidene]amino}-3-methylpentanimidic acid	Generator

Chemical Formula

C₄₅H₇₂N₁₀O₁₆S

Average Mass

1041.1900 Da

Monoisotopic Mass

1040.48485 Da

IUPAC Name

[(2R)-2-{[(1S,2S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethoxy]sulfonic acid

Traditional Name

(2R)-2-{[(1S,2S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](O)COS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H]([C@@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C2=O)C(C)C

InChI Identifier

InChI=1S/C45H72N10O16S/c1-9-23(5)34(52-39(61)31(57)21-70-72(67,68)69)40(62)53-35-25(7)71-44(66)33(22(3)4)51-38(60)30(20-26-13-15-27(56)16-14-26)54(8)43(65)36(24(6)10-2)55-32(58)18-17-29(42(55)64)50-37(59)28(49-41(35)63)12-11-19-48-45(46)47/h13-16,22-25,28-36,56-58H,9-12,17-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H4,46,47,48)(H,67,68,69)/t23-,24-,25+,28-,29-,30-,31+,32+,33-,34-,35-,36-/m0/s1

InChI Key

NPEYNCFAMDJLFM-SZQPDMQQSA-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
Microchazete loktakensis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Piperidinone
Phenol
Delta-lactam
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Piperidine
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Secondary alcohol
Lactone
Lactam
Guanidine
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
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	-0.01	ALOGPS
logP	-1.7	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	11.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	398.61 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	263.87 m³·mol⁻¹	ChemAxon
Polarizability	104.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162922355

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 90720A (NP0069513)

MOL for NP0069513 (90720A)

3D MOL for NP0069513 (90720A)

3D SDF for NP0069513 (90720A)

3D-SDF for NP0069513 (90720A)

PDB for NP0069513 (90720A)

3D PDB for NP0069513 (90720A)

SMILES for NP0069513 (90720A)

INCHI for NP0069513 (90720A)

Structure for NP0069513 (90720A)

3D Structure for NP0069513 (90720A)