NP-MRD: Showing NP-Card for Asukamycin A-II (NP0003712)

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Record Information

Version

2.0

Created at

2020-12-09 00:53:13 UTC

Updated at

2021-07-15 16:47:10 UTC

NP-MRD ID

NP0003712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asukamycin A-II

Provided By

NPAtlas

Description

(2E,4E,6E)-7-[(1S,6R)-3-{[(2E,4E,6E)-7-cyclohexyl-1-hydroxyhepta-2,4,6-trien-1-ylidene]amino}-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Asukamycin A-II is found in Streptomyces and Streptomyces nodosus subsp. asukaensis. Asukamycin A-II was first documented in 2001 (PMID: 11426658). Based on a literature review very few articles have been published on (2E,4E,6E)-7-[(1S,6R)-3-{[(2E,4E,6E)-7-cyclohexyl-1-hydroxyhepta-2,4,6-trien-1-ylidene]amino}-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117473D          

 76 78  0  0  0  0            999 V2000
   -1.0351    1.1248    2.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    0.9521    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.3160    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.0522    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.6751    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -1.0073    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945   -1.3748   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613   -1.1743   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600   -1.5323   -2.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1858   -1.8431   -1.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4638   -1.6476   -2.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5334   -0.1312   -2.8463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4246    0.1354   -3.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1034   -0.2517   -3.3382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1662    1.4098    0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    2.0956    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    2.2375    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    2.9617    1.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2994    4.2541    1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.1023    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    1.7220    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    0.8855    3.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.3341    4.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542   -0.4335    3.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -1.1648    4.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -1.7599    2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -2.1685    3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965   -1.8221    1.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -2.1260    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4609   -2.4216   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5645   -2.4442    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131   -2.6929   -1.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2509   -2.0541   -2.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3625   -2.2200   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -2.4091   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    2.9940   -0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5948    4.0690   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    3.0719   -1.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2827    2.6907   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.9819   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.0216    2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.1065    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.0789    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -0.6171    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748   -1.8938    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9453   -0.7362   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5936   -2.3458   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3455   -1.1444   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1583   -2.8672   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3112   -1.8791   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4210   -2.1735   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5218    0.1227   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2747    0.4259   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3698    1.2510   -4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6315   -0.3946   -4.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -0.4798   -4.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585    0.5550   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.2340   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.8111    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    4.9460    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.7767    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    2.0488    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    0.6683    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.5479    5.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500   -0.3191    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326   -1.2889    5.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -1.6421    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709   -1.5001    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4018   -2.2249   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828   -3.7625   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3905   -0.9855   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -2.6137   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    2.0289   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    3.6546   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.2143   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    3.9930   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 28 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  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 14  9  1  0  0  0  0
 39 16  1  0  0  0  0
 34 29  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  6  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 28 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 36 73  1  6  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
   -1.0351    1.1248    2.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    0.9521    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.3160    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.0522    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.6751    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -1.0073    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945   -1.3748   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613   -1.1743   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600   -1.5323   -2.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1858   -1.8431   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4638   -1.6476   -2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5334   -0.1312   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246    0.1354   -3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -0.2517   -3.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.4098    0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    2.0956    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    2.2375    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    2.9617    1.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2994    4.2541    1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.1023    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    1.7220    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    0.8855    3.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.3341    4.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542   -0.4335    3.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -1.1648    4.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -1.7599    2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -2.1685    3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965   -1.8221    1.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -2.1260    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4609   -2.4216   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5645   -2.4442    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131   -2.6929   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -2.0541   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625   -2.2200   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -2.4091   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    2.9940   -0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5948    4.0690   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    3.0719   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    2.6907   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.9819   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.0216    2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.1065    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.0789    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -0.6171    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748   -1.8938    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9453   -0.7362   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5936   -2.3458   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3455   -1.1444   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1583   -2.8672   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3112   -1.8791   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4210   -2.1735   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5218    0.1227   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2747    0.4259   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3698    1.2510   -4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6315   -0.3946   -4.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -0.4798   -4.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585    0.5550   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.2340   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.8111    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    4.9460    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.7767    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    2.0488    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    0.6683    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.5479    5.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500   -0.3191    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326   -1.2889    5.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -1.6421    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709   -1.5001    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4018   -2.2249   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828   -3.7625   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3905   -0.9855   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -2.6137   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    2.0289   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    3.6546   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.2143   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    3.9930   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 18 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 14  9  1  0
 39 16  1  0
 34 29  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 28 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  6
 37 74  1  0
 38 75  1  0
 38 76  1  0
M  END


  Mrv1652307012117473D          

 76 78  0  0  0  0            999 V2000
   -1.0351    1.1248    2.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    0.9521    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.3160    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.0522    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.6751    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -1.0073    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945   -1.3748   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613   -1.1743   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600   -1.5323   -2.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1858   -1.8431   -1.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4638   -1.6476   -2.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5334   -0.1312   -2.8463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4246    0.1354   -3.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1034   -0.2517   -3.3382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1662    1.4098    0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    2.0956    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    2.2375    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    2.9617    1.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2994    4.2541    1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.1023    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    1.7220    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    0.8855    3.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.3341    4.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542   -0.4335    3.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -1.1648    4.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -1.7599    2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -2.1685    3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965   -1.8221    1.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -2.1260    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4609   -2.4216   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5645   -2.4442    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131   -2.6929   -1.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2509   -2.0541   -2.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3625   -2.2200   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -2.4091   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    2.9940   -0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5948    4.0690   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    3.0719   -1.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2827    2.6907   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.9819   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.0216    2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.1065    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.0789    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -0.6171    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748   -1.8938    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9453   -0.7362   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5936   -2.3458   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3455   -1.1444   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1583   -2.8672   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3112   -1.8791   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4210   -2.1735   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5218    0.1227   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2747    0.4259   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3698    1.2510   -4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6315   -0.3946   -4.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -0.4798   -4.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585    0.5550   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.2340   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.8111    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    4.9460    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.7767    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    2.0488    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    0.6683    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.5479    5.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500   -0.3191    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326   -1.2889    5.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -1.6421    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709   -1.5001    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4018   -2.2249   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828   -3.7625   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3905   -0.9855   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -2.6137   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    2.0289   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    3.6546   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.2143   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    3.9930   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 28 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  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 14  9  1  0  0  0  0
 39 16  1  0  0  0  0
 34 29  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  6  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 28 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 36 73  1  6  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003712

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]2(O[H])C([H])=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])\C(\[H])=C(/[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)C([H])([H])[C@@]2([H])O[H])C(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39)/b2-1-,4-3+,12-6+,15-9+,16-10+,19-11+/t27-,31+/m1/s1

> <INCHI_KEY>
WGUBGLKEDHADPC-ADTJGLPNSA-N

> <FORMULA>
C31H36N2O7

> <MOLECULAR_WEIGHT>
548.636

> <EXACT_MASS>
548.252251507

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.88932813116739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-7-[(1S,6R)-3-[(2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienamido]-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
2.0347824679999995

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.641113725357492

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.044315603462

> <JCHEM_PKA_STRONGEST_BASIC>
-3.287310630893242

> <JCHEM_POLAR_SURFACE_AREA>
153.03

> <JCHEM_REFRACTIVITY>
161.45730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-7-[(1S,6R)-3-[(2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienamido]-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
   -1.0351    1.1248    2.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    0.9521    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.3160    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.0522    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.6751    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -1.0073    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945   -1.3748   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613   -1.1743   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600   -1.5323   -2.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1858   -1.8431   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4638   -1.6476   -2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5334   -0.1312   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246    0.1354   -3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -0.2517   -3.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.4098    0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    2.0956    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    2.2375    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    2.9617    1.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2994    4.2541    1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.1023    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    1.7220    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    0.8855    3.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.3341    4.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542   -0.4335    3.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -1.1648    4.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -1.7599    2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -2.1685    3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965   -1.8221    1.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -2.1260    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4609   -2.4216   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5645   -2.4442    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131   -2.6929   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -2.0541   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625   -2.2200   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -2.4091   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    2.9940   -0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5948    4.0690   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    3.0719   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    2.6907   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.9819   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.0216    2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.1065    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.0789    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -0.6171    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748   -1.8938    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9453   -0.7362   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5936   -2.3458   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3455   -1.1444   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1583   -2.8672   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3112   -1.8791   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4210   -2.1735   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5218    0.1227   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2747    0.4259   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3698    1.2510   -4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6315   -0.3946   -4.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -0.4798   -4.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585    0.5550   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.2340   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.8111    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    4.9460    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.7767    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    2.0488    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    0.6683    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.5479    5.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500   -0.3191    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326   -1.2889    5.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -1.6421    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709   -1.5001    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4018   -2.2249   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828   -3.7625   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3905   -0.9855   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -2.6137   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    2.0289   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    3.6546   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.2143   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    3.9930   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 18 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 14  9  1  0
 39 16  1  0
 34 29  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 28 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  6
 37 74  1  0
 38 75  1  0
 38 76  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  O   UNK     0      -1.035   1.125   2.961  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.694   0.952   1.873  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.934   0.316   1.933  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.801  -0.052   1.032  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.045  -0.675   1.413  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.973  -1.007   0.615  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.995  -1.375  -0.246  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.861  -1.174  -1.548  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.960  -1.532  -2.519  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.186  -1.843  -1.735  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.464  -1.648  -2.545  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.533  -0.131  -2.846  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.425   0.135  -3.820  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.103  -0.252  -3.338  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.166   1.410   0.657  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.104   2.096   0.462  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.054   2.237   1.385  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.317   2.962   1.088  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.299   4.254   1.537  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.404   2.102   1.656  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.604   1.722   2.913  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.761   0.886   3.049  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.348   0.334   4.085  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.454  -0.434   3.922  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.507  -1.165   4.043  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.286  -1.760   2.929  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.422  -2.168   3.343  0.00  0.00           O+0
HETATM   28  N   UNK     0       7.797  -1.822   1.670  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.203  -2.126   0.360  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.461  -2.422  -0.028  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.565  -2.444   0.881  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.513  -2.693  -1.469  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.251  -2.054  -2.015  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.362  -2.220  -0.807  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.094  -2.409  -0.825  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.697   2.994  -0.396  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.595   4.069  -0.511  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.627   3.072  -1.375  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.283   2.691  -0.822  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.657   2.982  -1.677  0.00  0.00           O+0
HETATM   41  H   UNK     0      -3.295   0.022   2.990  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.514   0.107   0.005  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.223  -1.079   2.406  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.899  -0.617   1.588  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.875  -1.894   0.084  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.945  -0.736  -1.902  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.594  -2.346  -3.087  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.345  -1.144  -0.841  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.158  -2.867  -1.343  0.00  0.00           H+0
HETATM   50  H   UNK     0     -11.311  -1.879  -1.895  0.00  0.00           H+0
HETATM   51  H   UNK     0     -10.421  -2.174  -3.493  0.00  0.00           H+0
HETATM   52  H   UNK     0     -11.522   0.123  -3.248  0.00  0.00           H+0
HETATM   53  H   UNK     0     -10.275   0.426  -1.893  0.00  0.00           H+0
HETATM   54  H   UNK     0      -9.370   1.251  -4.033  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.632  -0.395  -4.801  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.426  -0.480  -4.246  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.559   0.555  -2.804  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.701   1.234  -0.251  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.884   1.811   2.366  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.586   4.946   0.881  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.176   1.777   0.930  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.951   2.049   3.660  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.294   0.668   2.083  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.821   0.548   5.042  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.650  -0.319   2.623  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.733  -1.289   5.100  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.664  -1.642   1.657  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.871  -1.500   1.178  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.402  -2.225  -1.965  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.483  -3.763  -1.616  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.390  -0.986  -2.195  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.798  -2.614  -2.841  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.317   2.029  -0.573  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.452   3.655  -0.738  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.809   2.214  -2.139  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.608   3.993  -1.974  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10   14   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   13    9   56   57                                             
CONECT   15    2   16   58                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   59                                                  
CONECT   18   17   19   20   36                                             
CONECT   19   18   60                                                       
CONECT   20   18   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24   64                                                  
CONECT   24   23   25   65                                                  
CONECT   25   24   26   66                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   67                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   68                                                       
CONECT   32   30   33   69   70                                             
CONECT   33   32   34   71   72                                             
CONECT   34   33   35   29                                                  
CONECT   35   34                                                            
CONECT   36   18   37   38   73                                             
CONECT   37   36   74                                                       
CONECT   38   36   39   75   76                                             
CONECT   39   38   40   16                                                  
CONECT   40   39                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   28                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
   -1.0351    1.1248    2.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    0.9521    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.3160    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.0522    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -0.6751    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -1.0073    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9945   -1.3748   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613   -1.1743   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600   -1.5323   -2.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1858   -1.8431   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4638   -1.6476   -2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5334   -0.1312   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246    0.1354   -3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1034   -0.2517   -3.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.4098    0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    2.0956    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    2.2375    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    2.9617    1.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2994    4.2541    1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.1023    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    1.7220    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    0.8855    3.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.3341    4.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542   -0.4335    3.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -1.1648    4.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -1.7599    2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -2.1685    3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965   -1.8221    1.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -2.1260    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4609   -2.4216   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5645   -2.4442    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131   -2.6929   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -2.0541   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625   -2.2200   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -2.4091   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    2.9940   -0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5948    4.0690   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    3.0719   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    2.6907   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.9819   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.0216    2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.1065    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.0789    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989   -0.6171    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8748   -1.8938    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9453   -0.7362   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5936   -2.3458   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3455   -1.1444   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1583   -2.8672   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3112   -1.8791   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4210   -2.1735   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5218    0.1227   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2747    0.4259   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3698    1.2510   -4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6315   -0.3946   -4.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -0.4798   -4.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585    0.5550   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.2340   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.8111    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    4.9460    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.7767    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    2.0488    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    0.6683    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.5479    5.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500   -0.3191    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326   -1.2889    5.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -1.6421    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709   -1.5001    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4018   -2.2249   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828   -3.7625   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3905   -0.9855   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -2.6137   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    2.0289   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    3.6546   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.2143   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    3.9930   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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  2 15  1  0
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  3 41  1  0
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  6 44  1  0
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  9 47  1  6
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 38 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6E)-7-[(1S,6R)-3-{[(2E,4E,6E)-7-cyclohexyl-1-hydroxyhepta-2,4,6-trien-1-ylidene]amino}-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidate	Generator

Chemical Formula

C₃₁H₃₆N₂O₇

Average Mass

548.6360 Da

Monoisotopic Mass

548.25225 Da

IUPAC Name

(2E,4E,6E)-7-[(1S,6R)-3-[(2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienamido]-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienamide

Traditional Name

(2E,4E,6E)-7-[(1S,6R)-3-[(2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienamido]-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienamide

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC(=O)C(NC(=O)\C=C\C=C\C=C\C2CCCCC2)=C[C@@]1(O)\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O

InChI Identifier

InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39)/b2-1+,4-3+,12-6+,15-9+,16-10+,19-11+/t27-,31+/m1/s1

InChI Key

WGUBGLKEDHADPC-ADTJGLPNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	11426658
Streptomyces nodosus subsp. asukaensis	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
N-acyl-amine
Vinylogous acid
Tertiary alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
1,2-diol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	4.32	ALOGPS
logP	2.03	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.46 m³·mol⁻¹	ChemAxon
Polarizability	61.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012871

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101716423

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu Y, Floss HG: New type II manumycins produced by Streptomyces nodosus ssp. asukaensis and their biosynthesis. J Antibiot (Tokyo). 2001 Apr;54(4):340-8. doi: 10.7164/antibiotics.54.340. [PubMed:11426658 ]

Showing NP-Card for Asukamycin A-II (NP0003712)

MOL for NP0003712 (Asukamycin A-II)

3D MOL for NP0003712 (Asukamycin A-II)

3D SDF for NP0003712 (Asukamycin A-II)

3D-SDF for NP0003712 (Asukamycin A-II)

PDB for NP0003712 (Asukamycin A-II)

3D PDB for NP0003712 (Asukamycin A-II)

SMILES for NP0003712 (Asukamycin A-II)

INCHI for NP0003712 (Asukamycin A-II)

Structure for NP0003712 (Asukamycin A-II)

3D Structure for NP0003712 (Asukamycin A-II)