NP-MRD: Showing NP-Card for 10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0147175)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 02:43:47 UTC

Updated at

2022-09-02 02:43:47 UTC

NP-MRD ID

NP0147175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

10-({3-[(1-Hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Glinus lotoides. 10-({3-[(1-Hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500482D          

 69 76  0  0  0  0            999 V2000
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 13 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  0  0  0  0
 44 57  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 59 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

     RDKit          3D

150157  0  0  0  0  0  0  0  0999 V2000
   -4.1611    1.5331   -4.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    1.6890   -3.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    2.5286   -3.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    1.1246   -2.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    0.4989   -0.8628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6461    0.6218   -0.3138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3983    1.2105   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620    0.6375   -1.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2322   -0.5544   -2.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028   -1.4279   -2.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2051   -2.7293   -2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0651   -3.3768   -2.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6593   -0.8106   -2.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4614   -1.6435   -3.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7362    0.5796   -2.7995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0116    0.4754   -4.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740    1.3723   -2.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8485    2.6562   -2.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    1.2296    1.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8987    0.7124    1.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138    1.5640    2.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0785    1.0008    3.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -0.1243    3.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3564   -0.5908    4.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1269   -1.7268    4.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9529   -0.0281    2.5621 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1379    0.1576    3.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8999    1.0890    1.5543 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1702    1.7548    1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9103    2.1091    1.9234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6450    3.0823    0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.9092    1.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4327    1.2611    3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    0.5188    4.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    1.7227    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.9805   -0.0061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1903    0.0514    0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.0213   -0.4608 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3041   -1.3232   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -1.7485   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -0.6304   -0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4793   -0.2483   -2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.4237    0.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3723    1.4278    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    0.8415    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.6434    0.7925 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2859   -1.4927    1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -1.0179   -0.5178 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9305   -0.5618   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -0.5361   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -0.6443   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235   -0.6043   -0.3943 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1844    0.5831    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7123    0.4173    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1484    0.6817   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3173    1.5436    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1838   -0.8668    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0420   -1.6348    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253   -1.9142    0.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7459   -2.6747   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1011   -3.8615   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0576   -2.1782   -2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8906   -2.8015    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -2.2225    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -0.8269    0.8534 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7302    0.0853    2.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    0.9975    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    2.2553   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    1.5625    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054    2.5108   -4.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925    0.6803   -4.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    1.3980   -5.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    2.0072   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -0.6398   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -0.4284   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9870    0.0523   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   -1.6955   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1979   -2.6787   -4.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1014   -3.3548   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259   -2.7713   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1369   -0.8764   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9620   -1.1370   -3.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6360    1.0917   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5425    1.1874   -4.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0166    1.4402   -3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1163    3.2495   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451    2.3398    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527    2.5380    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1064   -0.9366    3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8884    0.2550    5.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471   -0.8845    5.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666   -2.0545    3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0328   -0.9877    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8497    0.2793    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7393    0.6954    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0961    2.6524    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3611    2.6910    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758    2.6661    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -0.1126    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    1.0578    3.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405    2.3664    3.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -0.2859    3.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.6106   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    0.5488   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -2.0520   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -1.6974   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -2.6578   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.9276    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    0.7451   -2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -0.2881   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -1.0813   -2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -0.0542    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    1.8827   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    2.3049    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    1.4766    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    0.9394    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -2.4233    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -0.8900    2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.8509    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -2.1477   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    0.3900   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -1.2965   -2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -0.4162   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712   -0.5956   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    1.4693   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866    0.7223    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6496    1.6807   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3208    0.6591   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9565   -0.0406   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165    1.5062    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1350    1.2498    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    2.5252    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7148   -1.4539   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9225   -0.6877    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5044   -2.5922    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175   -1.0301    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025   -2.5884   -2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -3.5618    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732   -3.4913   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9045   -2.9691    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -2.2061    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -0.4135    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    1.1095    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    0.1267    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    2.7112   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    3.0558   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    2.0020   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    0.8288    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    2.5761    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696    1.6103    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
 57 58  1  0
 58 59  1  0
 59 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  1
 59 60  1  6
 60 62  1  0
 60 61  2  0
 43 67  1  0
 67 68  1  0
 67 69  1  0
 36 35  1  0
 35 32  1  0
 32 33  1  0
 33 34  1  0
 32 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6  5  1  0
 17  8  1  0
 67 38  1  0
 30 21  1  0
 48 41  1  0
 65 51  1  0
 65 46  1  0
 59 52  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  4 73  1  0
  5 74  1  6
 36103  1  6
 38104  1  6
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 42109  1  0
 42110  1  0
 42111  1  0
 43112  1  1
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 47117  1  0
 47118  1  0
 47119  1  0
 48120  1  6
 49121  1  0
 49122  1  0
 50123  1  0
 52124  1  6
 53125  1  0
 53126  1  0
 55127  1  0
 55128  1  0
 55129  1  0
 56130  1  0
 56131  1  0
 56132  1  0
 57133  1  0
 57134  1  0
 58135  1  0
 58136  1  0
 63138  1  0
 63139  1  0
 64140  1  0
 64141  1  0
 66142  1  0
 66143  1  0
 66144  1  0
 62137  1  0
 68145  1  0
 68146  1  0
 68147  1  0
 69148  1  0
 69149  1  0
 69150  1  0
 32 99  1  1
 33100  1  0
 33101  1  0
 34102  1  0
 19 87  1  6
 21 88  1  1
 23 89  1  6
 24 90  1  0
 24 91  1  0
 25 92  1  0
 26 93  1  6
 27 94  1  0
 28 95  1  6
 29 96  1  0
 30 97  1  1
 31 98  1  0
  6 75  1  1
  8 76  1  1
 10 77  1  1
 11 78  1  0
 11 79  1  0
 12 80  1  0
 13 81  1  1
 14 82  1  0
 15 83  1  1
 16 84  1  0
 17 85  1  6
 18 86  1  0
M  END


  Mrv1533004181500482D          

 69 76  0  0  0  0            999 V2000
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 13 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  0  0  0  0
 44 57  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 59 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H81NO18/c1-23(55)51-32-40(69-43-38(61)36(59)34(57)27(21-53)65-43)39(68-42-37(60)35(58)33(56)26(20-52)64-42)28(22-54)66-41(32)67-31-12-13-47(6)29(46(31,4)5)11-14-49(8)30(47)10-9-24-25-19-45(2,3)15-17-50(25,44(62)63)18-16-48(24,49)7/h9,25-43,52-54,56-61H,10-22H2,1-8H3,(H,51,55)(H,62,63)

> <INCHI_KEY>
NHYOHVGVTJIEPF-UHFFFAOYSA-N

> <FORMULA>
C50H81NO18

> <MOLECULAR_WEIGHT>
984.187

> <EXACT_MASS>
983.545364772

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
106.32814704194159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[3-acetamido-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
0.9942913026666664

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.78923027039777

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259153422837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377566926013

> <JCHEM_POLAR_SURFACE_AREA>
303.84999999999997

> <JCHEM_REFRACTIVITY>
241.96570000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[3-acetamido-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.734   3.437   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      16.734   0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.964  -5.898   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.344  -5.898   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.654  -9.899   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.964  -8.566   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.274  -7.232   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      18.274   0.770   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.274   3.437   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      19.044   4.771   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   57                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   32                                             
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   22   30   34                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   16   21   33                                             
CONECT   33   32                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   13    8   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    6   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46   56                                                  
CONECT   56   55                                                            
CONECT   57   44    5   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   68                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   61   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   59   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END

View in JSmol

Synonyms

Value	Source
10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₅₀H₈₁NO₁₈

Average Mass

984.1870 Da

Monoisotopic Mass

983.54536 Da

IUPAC Name

10-{[3-acetamido-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-{[3-acetamido-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C50H81NO18/c1-23(55)51-32-40(69-43-38(61)36(59)34(57)27(21-53)65-43)39(68-42-37(60)35(58)33(56)26(20-52)64-42)28(22-54)66-41(32)67-31-12-13-47(6)29(46(31,4)5)11-14-49(8)30(47)10-9-24-25-19-45(2,3)15-17-50(25,44(62)63)18-16-48(24,49)7/h9,25-43,52-54,56-61H,10-22H2,1-8H3,(H,51,55)(H,62,63)

InChI Key

NHYOHVGVTJIEPF-UHFFFAOYSA-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
Glinus lotoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Indane
Cyclohexenone
Para-dioxane
Aryl chloride
Aryl halide
Benzenoid
Cyclic alcohol
Vinylogous ester
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Organohalogen compound
Organooxygen compound
Carbonyl group
Organochloride
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	1.98	ALOGPS
logP	0.99	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	303.85 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	241.97 m³·mol⁻¹	ChemAxon
Polarizability	106.33 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73207432

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0147175)

MOL for NP0147175 (10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0147175 (10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0147175 (10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0147175 (10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0147175 (10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0147175 (10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0147175 (10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0147175 (10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0147175 (10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0147175 (10-({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)