NP-MRD: Showing NP-Card for Phakellistatin-5 (NP0070301)

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Record Information

Version

2.0

Created at

2022-04-28 15:37:29 UTC

Updated at

2022-04-28 15:37:29 UTC

NP-MRD ID

NP0070301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phakellistatin-5

Description

2-[(3S,6S,9S,12S,15S,18R,23aS)-3-benzyl-18-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9,15-dimethyl-12-[2-(methylsulfanyl)ethyl]-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-6-yl]ethanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Phakellistatin-5 is found in Phakellia costada. Based on a literature review very few articles have been published on 2-[(3S,6S,9S,12S,15S,18R,23aS)-3-benzyl-18-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9,15-dimethyl-12-[2-(methylsulfanyl)ethyl]-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-6-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217372D          

 52 54  0  0  1  0            999 V2000
    2.3282   -0.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6893    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -0.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    0.5818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4426    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    1.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -0.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -0.4300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7585   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -1.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -2.5322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5515   -3.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -3.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -3.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -4.1420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3065   -4.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -5.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -3.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -4.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2900   -3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -3.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -2.7231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -2.3190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9054   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -1.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -4.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -5.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -4.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -5.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -5.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -7.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -6.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -6.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    0.2571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7984    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    1.1402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    1.9545    0.0000 C   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
  2  4  1  0  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
 13 12  1  6  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  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  1 28  1  0  0  0  0
 25 29  1  6  0  0  0
 21 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 17 34  1  6  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
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 12 43  1  0  0  0  0
  9 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  6  0  0  0
  5 48  1  6  0  0  0
  1 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
    3.5179    6.2791   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    5.2955    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    4.2528   -0.9141 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7430    4.8832   -2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    3.2543   -0.4798 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5315    2.5377    0.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    1.2834    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.3890    1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    0.8685    0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5730    1.8115    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    0.6415   -1.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -0.6392   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -0.6845   -2.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.8832   -1.3410 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2618   -1.8571   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -3.1155   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -3.2819    0.7390 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -1.9514    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.9983   -2.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -3.4557   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -3.7691   -2.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -3.5951   -0.6096 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1044   -4.1573    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -4.5409   -0.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -4.1460   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -4.7104   -1.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -3.0806   -0.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1355   -3.7328    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -4.8180    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -6.1952    1.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -4.5269    1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5135   -1.3415   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060   -0.9753   -1.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5701   -0.6291    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512   -0.5113    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530    0.6670    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7394    0.7327   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2616   -0.3435   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5487   -1.5352   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3713   -1.6107   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    0.9777   -0.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    1.9654   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    2.6998   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    2.2283    0.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2182    2.1044    2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    3.3907    2.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    4.3695    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    3.6327    0.6666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    4.0274   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    5.1084   -0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8976    6.7430    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8400    4.7558    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2963    3.0241    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -0.1219    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3009    1.4640   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -1.9764   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4602   -1.8121   -2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -3.0591   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9613   -1.0024    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142   -2.3013    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1811   -0.2743   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4897    1.2598   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    1.5289    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3285    2.1020    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    3.6491    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    3.3078    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    4.5061    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    5.2862    2.0106 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 46 98  1  1
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 47100  1  0
 48101  1  0
 48102  1  0
 49103  1  0
 49104  1  0
M  END


  Mrv1652304282217372D          

 52 54  0  0  1  0            999 V2000
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    2.1766   -2.7231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -2.3190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9054   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -1.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -4.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -5.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -4.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -5.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -5.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -7.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -6.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -6.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    0.2571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7984    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    1.1402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    1.9545    0.0000 C   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
  2  4  1  0  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
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 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  1 28  1  0  0  0  0
 25 29  1  6  0  0  0
 21 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 17 34  1  6  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
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 12 43  1  0  0  0  0
  9 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  6  0  0  0
  5 48  1  6  0  0  0
  1 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52N8O8S/c1-6-19(2)28-35(51)43-15-10-13-26(43)34(50)41-24(17-22-11-8-7-9-12-22)33(49)40-25(18-27(36)44)32(48)38-20(3)29(45)39-23(14-16-52-5)31(47)37-21(4)30(46)42-28/h7-9,11-12,19-21,23-26,28H,6,10,13-18H2,1-5H3,(H2,36,44)(H,37,47)(H,38,48)(H,39,45)(H,40,49)(H,41,50)(H,42,46)/t19-,20-,21-,23-,24-,25-,26-,28+/m0/s1

> <INCHI_KEY>
MJIXQFVJUHBNPL-GQMCDOJPSA-N

> <FORMULA>
C35H52N8O8S

> <MOLECULAR_WEIGHT>
744.91

> <EXACT_MASS>
744.36288184

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
76.50948628566597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,12S,15S,18R,23aS)-3-benzyl-18-[(2S)-butan-2-yl]-9,15-dimethyl-12-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19-heptaoxo-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-6-yl]acetamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-1.291903295

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.9332669249612

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.517407642226631

> <JCHEM_POLAR_SURFACE_AREA>
238.0

> <JCHEM_REFRACTIVITY>
191.9328

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,6S,9S,12S,15S,18R,23aS)-3-benzyl-18-[(2S)-butan-2-yl]-9,15-dimethyl-12-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19-heptaoxo-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-6-yl]acetamide

> <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       4.346  -0.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.153   0.491   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.401   2.011   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.713  -0.055   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.679   1.086   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.826   0.761   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.860   1.902   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.297  -0.705   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.834  -0.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.282  -1.816   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.010  -1.800   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.666  -3.465   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.548  -4.727   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.896  -6.122   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.778  -7.384   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.362  -6.255   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.925  -7.732   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.572  -8.092   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.009  -9.569   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.633  -6.975   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.060  -7.555   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.275  -6.609   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.702  -7.188   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       4.063  -5.083   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.405  -4.329   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.423  -2.789   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.766  -2.034   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       4.099  -2.003   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.730  -5.114   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.271  -9.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.698  -9.659   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.913  -8.713   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       4.910 -11.185   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.986  -8.848   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.549 -10.325   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.052 -10.685   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.385 -12.162   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.676 -13.279   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.173 -12.919   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.610 -11.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.021  -4.278   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.049  -2.738   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.594  -2.235   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.687   0.480   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.224   0.383   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.076   1.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.003   1.859   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.150   2.552   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.786   0.063   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.033   1.583   0.000  0.00  0.00           C+0
HETATM   51  S   UNK     0       7.473   2.128   0.000  0.00  0.00           S+0
HETATM   52  C   UNK     0       7.721   3.648   0.000  0.00  0.00           C+0
CONECT    1    2   28   49                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   43                                                  
CONECT   13   12   14   41                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    1                                                       
CONECT   29   25                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   17   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   13   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   12                                                       
CONECT   44    9   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48    5                                                            
CONECT   49    1   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Value	Source
2-[(3S,6S,9S,12S,15S,18R,23AS)-3-benzyl-18-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9,15-dimethyl-12-[2-(methylsulfanyl)ethyl]-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-6-yl]ethanimidate	Generator
2-[(3S,6S,9S,12S,15S,18R,23AS)-3-benzyl-18-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9,15-dimethyl-12-[2-(methylsulphanyl)ethyl]-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-6-yl]ethanimidate	Generator
2-[(3S,6S,9S,12S,15S,18R,23AS)-3-benzyl-18-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9,15-dimethyl-12-[2-(methylsulphanyl)ethyl]-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-6-yl]ethanimidic acid	Generator

Chemical Formula

C₃₅H₅₂N₈O₈S

Average Mass

744.9100 Da

Monoisotopic Mass

744.36288 Da

IUPAC Name

2-[(3S,6S,9S,12S,15S,18R,23aS)-3-benzyl-18-[(2S)-butan-2-yl]-9,15-dimethyl-12-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19-heptaoxo-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-6-yl]acetamide

Traditional Name

2-[(3S,6S,9S,12S,15S,18R,23aS)-3-benzyl-18-[(2S)-butan-2-yl]-9,15-dimethyl-12-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19-heptaoxo-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-6-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C35H52N8O8S/c1-6-19(2)28-35(51)43-15-10-13-26(43)34(50)41-24(17-22-11-8-7-9-12-22)33(49)40-25(18-27(36)44)32(48)38-20(3)29(45)39-23(14-16-52-5)31(47)37-21(4)30(46)42-28/h7-9,11-12,19-21,23-26,28H,6,10,13-18H2,1-5H3,(H2,36,44)(H,37,47)(H,38,48)(H,39,45)(H,40,49)(H,41,50)(H,42,46)/t19-,20-,21-,23-,24-,25-,26-,28+/m0/s1

InChI Key

MJIXQFVJUHBNPL-GQMCDOJPSA-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
Phakellia costada	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.98	ALOGPS
logP	-1.3	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	191.93 m³·mol⁻¹	ChemAxon
Polarizability	76.51 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

163105041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phakellistatin-5 (NP0070301)

MOL for NP0070301 (Phakellistatin-5)

3D MOL for NP0070301 (Phakellistatin-5)

3D SDF for NP0070301 (Phakellistatin-5)

3D-SDF for NP0070301 (Phakellistatin-5)

PDB for NP0070301 (Phakellistatin-5)

3D PDB for NP0070301 (Phakellistatin-5)

SMILES for NP0070301 (Phakellistatin-5)

INCHI for NP0070301 (Phakellistatin-5)

Structure for NP0070301 (Phakellistatin-5)

3D Structure for NP0070301 (Phakellistatin-5)