NP-MRD: Showing NP-Card for (1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione (NP0322660)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 01:33:23 UTC

Updated at

2022-09-12 01:33:24 UTC

NP-MRD ID

NP0322660

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

Description

RA-XX belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione is found in Rubia cordifolia. Based on a literature review very few articles have been published on RA-XX.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203332D          

 57 61  0  0  1  0            999 V2000
   -1.6494   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.1915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7054   -0.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -2.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -1.7874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5135   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -2.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1845   -1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -0.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8564   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176   -1.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.1308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1002    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    1.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    2.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    2.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7158    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    2.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    3.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    2.0026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2475    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    4.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    5.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    6.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    1.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    0.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  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  2  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  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 12 33  1  1  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  4  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  2  0  0  0  0
 46 53  1  0  0  0  0
 44 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
   -3.6604    5.9534   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    5.1416   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    3.9150    0.7124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9134    3.1264    1.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    3.1709    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    3.6183    2.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    2.6926    0.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0487    3.9271    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    1.9664    1.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.7915    1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.1167    2.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    0.1681    1.1132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8201    1.3409    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    1.0381    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    1.9735   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425    1.8099   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    0.5641   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    0.4137   -1.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9403    1.3694   -2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721   -0.3194   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956   -0.1394    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073   -1.6458   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -2.6047   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342   -2.8733   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -3.6288   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -4.0065   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432   -3.7343    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -2.9878    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -4.3409   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -3.0816    0.4104 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2833   -1.9070   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -2.2435   -1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.5553   -0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    0.3173   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -3.5228    0.2460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -4.9354    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.7403   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -3.2617   -1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730   -1.4022    0.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6144   -1.5568    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -0.8982   -0.8199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -0.4580   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -1.1140   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    0.6798    0.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6205    0.3424    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -0.2013    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891    0.5608    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0338   -0.0075   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1664   -1.3716   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3345   -1.9635   -1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4242   -3.3848   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1264   -2.1624   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -1.5643    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    1.8860   -0.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    1.7080   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    3.1798   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    3.8268   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    7.0273   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    5.6396   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    5.9622    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    4.7677   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    5.7699    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213    4.2955    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    3.0933    3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    2.1607   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    4.4651   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    4.5279    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    3.5567   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.0397    3.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.4778    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    2.0066    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.9865    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    2.9335   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751    2.5458   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872    1.5480   -3.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125    1.0168   -3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    2.3220   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130   -0.7790    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106   -2.6938   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -3.8008   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -4.0086    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -2.8908    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -4.5574   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -5.1282    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -2.9819    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987    1.2463   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.4164   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.1794   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575   -5.2283    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -5.1366    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -5.6247   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -0.6501    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -2.0531    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -2.2632    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -0.6251    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -1.3022   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    0.9635    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.2971    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    1.2695    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677    1.6538    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8295    0.6197   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4766   -3.6410   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1630   -3.8634   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7564   -3.7842   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2263   -3.2556   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -2.2181    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    1.3879   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    0.9301   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253    2.6158   -2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 29  1  0
 29 30  1  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  2  0
 44 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 26 27  1  0
 27 28  2  0
 20 21  2  0
 56  3  1  0
 33 12  1  0
 21 14  1  0
 28 23  1  0
 53 46  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  1
  6 64  1  0
  7 65  1  6
  8 66  1  0
  8 67  1  0
  8 68  1  0
 11 69  1  0
 12 70  1  1
 13 71  1  0
 13 72  1  0
 15 73  1  0
 16 74  1  0
 19 75  1  0
 19 76  1  0
 19 77  1  0
 24 79  1  0
 25 80  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  1
 36 89  1  0
 36 90  1  0
 36 91  1  0
 39 92  1  1
 40 93  1  0
 40 94  1  0
 40 95  1  0
 43 96  1  0
 44 97  1  1
 45 98  1  0
 45 99  1  0
 47100  1  0
 48101  1  0
 51102  1  0
 51103  1  0
 51104  1  0
 52105  1  0
 53106  1  0
 55107  1  0
 55108  1  0
 55109  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
 27 81  1  0
 28 82  1  0
 21 78  1  0
M  END


  Mrv1652309122203332D          

 57 61  0  0  1  0            999 V2000
   -1.6494   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.1915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7054   -0.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -2.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -1.7874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5135   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -2.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1845   -1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -0.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8564   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176   -1.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.1308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1002    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    1.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    2.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    2.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7158    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    2.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    3.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    2.0026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2475    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    4.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    5.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    6.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    1.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    0.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  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  2  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  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 12 33  1  1  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  4  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  2  0  0  0  0
 46 53  1  0  0  0  0
 44 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0322660

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2CC3=CC=C(OC)C(OC4=CC=C(C[C@H](N(C)C(=O)[C@H](C)N=C(O)[C@H](CC5=CC=C(OC)C=C5)N(C)C1=O)C(=O)N2C)C=C4)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N6O9/c1-9-31-41(53)46(4)32(20-26-10-15-29(55-7)16-11-26)39(51)44-25(3)40(52)48(6)34-21-27-12-17-30(18-13-27)57-36-23-28(14-19-35(36)56-8)22-33(47(5)42(34)54)38(50)43-24(2)37(49)45-31/h10-19,23-25,31-34H,9,20-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,49)/t24-,25+,31+,32+,33+,34+/m1/s1

> <INCHI_KEY>
GPZBNXRFJRXZNC-DETZFJOKSA-N

> <FORMULA>
C42H52N6O9

> <MOLECULAR_WEIGHT>
784.911

> <EXACT_MASS>
784.379577278

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
81.33943279759725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,7S,10S,13S,16S)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

> <JCHEM_LOGP>
2.9237153371248668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.8392111853663002

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.37870929918692964

> <JCHEM_PKA_STRONGEST_BASIC>
5.351927082332326

> <JCHEM_POLAR_SURFACE_AREA>
186.39

> <JCHEM_REFRACTIVITY>
211.5298

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,7S,10S,13S,16S)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.079  -0.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.503  -1.069   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.027  -0.358   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.317  -1.123   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.587  -2.647   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.499  -3.836   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.970  -3.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.825  -4.942   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.165  -2.360   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.560  -3.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.466  -4.628   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.928  -2.273   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.811  -3.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.363  -3.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.050  -2.483   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.096  -1.399   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.533  -1.899   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.905  -1.265   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.665  -1.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.096  -3.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.918  -4.397   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.286  -2.153   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.529  -0.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.126   0.922   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.194   2.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.615   2.128   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.045   0.711   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.994  -0.482   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.005   2.576   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.460   2.111   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.654   0.709   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.361   1.550   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       6.900  -0.662   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.475  -1.248   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       7.034   2.803   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.560   2.762   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.458   4.243   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.536   5.444   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.051   4.906   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.069   6.518   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       3.720   4.109   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.261   4.639   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.104   6.241   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.007   3.738   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.462   4.440   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.445   5.976   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.770   6.760   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.754   8.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.412   9.056   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.395  10.596   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.720  11.380   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.914   8.271   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.897   6.731   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       1.014   2.192   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       1.851   1.036   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.162   1.184   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.699   1.661   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20   14                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   12   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   54                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53                                                       
CONECT   53   52   46                                                       
CONECT   54   44   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    3   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₂N₆O₉

Average Mass

784.9110 Da

Monoisotopic Mass

784.37958 Da

IUPAC Name

(1S,4R,7S,10S,13S,16S)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2CC3=CC=C(OC)C(OC4=CC=C(C[C@H](N(C)C(=O)[C@H](C)N=C(O)[C@H](CC5=CC=C(OC)C=C5)N(C)C1=O)C(=O)N2C)C=C4)=C3

InChI Identifier

InChI=1S/C42H52N6O9/c1-9-31-41(53)46(4)32(20-26-10-15-29(55-7)16-11-26)39(51)44-25(3)40(52)48(6)34-21-27-12-17-30(18-13-27)57-36-23-28(14-19-35(36)56-8)22-33(47(5)42(34)54)38(50)43-24(2)37(49)45-31/h10-19,23-25,31-34H,9,20-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,49)/t24-,25+,31+,32+,33+,34+/m1/s1

InChI Key

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rubia cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Oxyneolignan skeleton
Macrolactam
Diaryl ether
Alpha-amino acid or derivatives
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Oxacycle
Ether
Organoheterocyclic compound
Azacycle
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.92	ChemAxon
pKa (Strongest Acidic)	0.38	ChemAxon
pKa (Strongest Basic)	5.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	186.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	211.53 m³·mol⁻¹	ChemAxon
Polarizability	81.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28285139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24829366

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione (NP0322660)

MOL for NP0322660 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D MOL for NP0322660 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D SDF for NP0322660 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D-SDF for NP0322660 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

PDB for NP0322660 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D PDB for NP0322660 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

SMILES for NP0322660 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

INCHI for NP0322660 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

Structure for NP0322660 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D Structure for NP0322660 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11-trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)