NP-MRD: Showing NP-Card for 6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+ (NP0025297)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:27:25 UTC

Updated at

2021-06-29 23:50:10 UTC

NP-MRD ID

NP0025297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+

Provided By

JEOL Database JEOL Logo

Description

6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+ is found in Discopodium penninervium. 6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+ was first documented in 2008 (Wube, A. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119273D          

 73 78  0  0  0  0            999 V2000
    4.7570    4.9416   -5.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    4.7896   -4.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.7115   -5.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    7.0801   -5.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    5.3887   -5.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    6.1056   -5.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    4.2511   -4.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    3.6226   -3.8210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7052    2.3058   -3.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5780    1.3222   -4.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.6555   -2.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6900    1.2830   -2.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    2.6762   -0.9233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3815    1.8744    0.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3559    0.4164   -0.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8119   -0.6296    0.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9831   -2.0509    0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -2.0740   -1.0731 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6858   -0.9556   -2.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0313   -1.2152   -2.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    0.4544   -1.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9231    0.8006   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -3.1805    1.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8363   -3.0048    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -4.6186    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -4.9058   -0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -5.7521    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -5.5358    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -4.1725    3.5880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6697   -3.1251    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9749   -3.4564    1.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.7361    3.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7777   -0.9198    2.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.5066    2.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7952    3.4672   -4.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2038    4.0579   -5.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    5.0396   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    5.8034   -5.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    7.3957   -5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    7.8312   -5.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    7.1127   -7.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    4.3124   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    2.6024   -3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.5751   -4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    1.8312   -5.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    0.7987   -4.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.3099   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    3.2215   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.4123   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.0858    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    2.1460    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.1430   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -0.4426    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.1889    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.0078   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -3.0183   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -1.0194   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -2.1503   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.7764   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.7956   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.0957   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -2.9527    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -2.1029    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -3.8459    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -6.7469    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -6.3828    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -3.8716    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -4.2524    4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -2.6114    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.6959    4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.3793    2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    3.1370   -3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    2.7354   -5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 21  1  0  0  0  0
 11 13  1  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 23 24  1  1  0  0  0
 21 22  1  1  0  0  0
 17 16  1  0  0  0  0
 11 12  1  6  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 25 23  1  0  0  0  0
 25 26  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 25 27  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 11  9  1  0  0  0  0
 16 15  1  0  0  0  0
  9  8  1  0  0  0  0
 21 19  1  0  0  0  0
  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
 19 18  1  0  0  0  0
 30 32  1  0  0  0  0
 27 28  2  0  0  0  0
 21 15  1  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 35  1  0  0  0  0
 34 16  1  0  0  0  0
  5  6  2  0  0  0  0
 28 29  1  0  0  0  0
  3  4  1  0  0  0  0
 15 14  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  9 43  1  1  0  0  0
 27 65  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 32 70  1  1  0  0  0
 34 71  1  1  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 17 54  1  6  0  0  0
 16 53  1  1  0  0  0
 19 57  1  6  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 28 66  1  0  0  0  0
 15 52  1  6  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 12 47  1  0  0  0  0
 31 69  1  0  0  0  0
 20 58  1  0  0  0  0
  8 42  1  1  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
    4.7570    4.9416   -5.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    4.7896   -4.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.7115   -5.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    7.0801   -5.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    5.3887   -5.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    6.1056   -5.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    4.2511   -4.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    3.6226   -3.8210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7052    2.3058   -3.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5780    1.3222   -4.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.6555   -2.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6900    1.2830   -2.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    2.6762   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.8744    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    0.4164   -0.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8119   -0.6296    0.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9831   -2.0509    0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -2.0740   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -0.9556   -2.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0313   -1.2152   -2.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    0.4544   -1.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9231    0.8006   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -3.1805    1.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8363   -3.0048    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -4.6186    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -4.9058   -0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -5.7521    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -5.5358    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -4.1725    3.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -3.1251    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9749   -3.4564    1.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.7361    3.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7777   -0.9198    2.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.5066    2.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7952    3.4672   -4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    4.0579   -5.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    5.0396   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    5.8034   -5.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    7.3957   -5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    7.8312   -5.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    7.1127   -7.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    4.3124   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    2.6024   -3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.5751   -4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    1.8312   -5.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    0.7987   -4.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.3099   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    3.2215   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.4123   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.0858    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    2.1460    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.1430   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -0.4426    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.1889    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.0078   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -3.0183   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -1.0194   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -2.1503   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.7764   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.7956   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.0957   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -2.9527    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -2.1029    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -3.8459    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -6.7469    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -6.3828    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -3.8716    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -4.2524    4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -2.6114    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.6959    4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.3793    2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    3.1370   -3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    2.7354   -5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 21  1  0
 11 13  1  0
 17 23  1  0
 29 30  1  0
 23 24  1  1
 21 22  1  1
 17 16  1  0
 11 12  1  6
 23 30  1  0
 30 31  1  6
 25 23  1  0
 25 26  2  0
 32 33  1  0
 34 33  1  0
 25 27  1  0
 19 20  1  0
 17 18  1  0
 11  9  1  0
 16 15  1  0
  9  8  1  0
 21 19  1  0
  9 10  1  0
  8  7  1  0
 19 18  1  0
 30 32  1  0
 27 28  2  0
 21 15  1  0
 32 34  1  0
  8 35  1  0
  7  5  1  0
  5  3  1  0
  3  2  2  0
  2 35  1  0
 34 16  1  0
  5  6  2  0
 28 29  1  0
  3  4  1  0
 15 14  1  0
  2  1  1  0
 14 13  1  0
  9 43  1  1
 27 65  1  0
 29 67  1  0
 29 68  1  0
 32 70  1  1
 34 71  1  1
 24 62  1  0
 24 63  1  0
 24 64  1  0
 17 54  1  6
 16 53  1  1
 19 57  1  6
 18 55  1  0
 18 56  1  0
 28 66  1  0
 15 52  1  6
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 12 47  1  0
 31 69  1  0
 20 58  1  0
  8 42  1  1
 10 44  1  0
 10 45  1  0
 10 46  1  0
 35 72  1  0
 35 73  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306192119273D          

 73 78  0  0  0  0            999 V2000
    4.7570    4.9416   -5.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    4.7896   -4.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.7115   -5.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    7.0801   -5.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    5.3887   -5.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    6.1056   -5.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    4.2511   -4.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    3.6226   -3.8210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7052    2.3058   -3.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5780    1.3222   -4.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.6555   -2.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6900    1.2830   -2.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    2.6762   -0.9233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3815    1.8744    0.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3559    0.4164   -0.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8119   -0.6296    0.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9831   -2.0509    0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -2.0740   -1.0731 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6858   -0.9556   -2.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0313   -1.2152   -2.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    0.4544   -1.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9231    0.8006   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -3.1805    1.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8363   -3.0048    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -4.6186    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -4.9058   -0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -5.7521    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -5.5358    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -4.1725    3.5880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6697   -3.1251    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9749   -3.4564    1.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.7361    3.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7777   -0.9198    2.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.5066    2.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7952    3.4672   -4.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2038    4.0579   -5.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    5.0396   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    5.8034   -5.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    7.3957   -5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    7.8312   -5.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    7.1127   -7.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    4.3124   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    2.6024   -3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.5751   -4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    1.8312   -5.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    0.7987   -4.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.3099   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    3.2215   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.4123   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.0858    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    2.1460    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.1430   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -0.4426    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.1889    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.0078   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -3.0183   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -1.0194   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -2.1503   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.7764   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.7956   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.0957   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -2.9527    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -2.1029    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -3.8459    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -6.7469    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -6.3828    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -3.8716    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -4.2524    4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -2.6114    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.6959    4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.3793    2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    3.1370   -3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    2.7354   -5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 21  1  0  0  0  0
 11 13  1  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 23 24  1  1  0  0  0
 21 22  1  1  0  0  0
 17 16  1  0  0  0  0
 11 12  1  6  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 25 23  1  0  0  0  0
 25 26  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 25 27  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 11  9  1  0  0  0  0
 16 15  1  0  0  0  0
  9  8  1  0  0  0  0
 21 19  1  0  0  0  0
  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
 19 18  1  0  0  0  0
 30 32  1  0  0  0  0
 27 28  2  0  0  0  0
 21 15  1  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 35  1  0  0  0  0
 34 16  1  0  0  0  0
  5  6  2  0  0  0  0
 28 29  1  0  0  0  0
  3  4  1  0  0  0  0
 15 14  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  9 43  1  1  0  0  0
 27 65  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 32 70  1  1  0  0  0
 34 71  1  1  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 17 54  1  6  0  0  0
 16 53  1  1  0  0  0
 19 57  1  6  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 28 66  1  0  0  0  0
 15 52  1  6  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 12 47  1  0  0  0  0
 31 69  1  0  0  0  0
 20 58  1  0  0  0  0
  8 42  1  1  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@]3([H])O[C@]3([H])[C@@]3(O[H])C([H])([H])C([H])=C([H])C(=O)[C@]23C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@](O[H])([C@]([H])(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(C([H])([H])[H])C3([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O7/c1-13-11-18(34-24(31)14(13)2)15(3)27(32)10-8-16-21-17(12-20(30)25(16,27)4)26(5)19(29)7-6-9-28(26,33)23-22(21)35-23/h6-7,15-18,20-23,30,32-33H,8-12H2,1-5H3/t15-,16+,17+,18-,20+,21+,22+,23+,25-,26+,27+,28+/m1/s1

> <INCHI_KEY>
KPGOIGAUHADZTF-SBXHYGMZSA-N

> <FORMULA>
C28H38O7

> <MOLECULAR_WEIGHT>
486.605

> <EXACT_MASS>
486.261753564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17580192776635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,10R,11S,13S,14R,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-5,13,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-9-one

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.4362374359999985

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.972138757686022

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.037576075444672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9722148954776673

> <JCHEM_POLAR_SURFACE_AREA>
116.59000000000002

> <JCHEM_REFRACTIVITY>
128.44179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,10R,11S,13S,14R,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
    4.7570    4.9416   -5.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    4.7896   -4.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.7115   -5.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    7.0801   -5.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    5.3887   -5.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    6.1056   -5.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    4.2511   -4.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    3.6226   -3.8210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7052    2.3058   -3.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5780    1.3222   -4.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.6555   -2.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6900    1.2830   -2.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    2.6762   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.8744    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    0.4164   -0.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8119   -0.6296    0.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9831   -2.0509    0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -2.0740   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -0.9556   -2.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0313   -1.2152   -2.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    0.4544   -1.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9231    0.8006   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -3.1805    1.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8363   -3.0048    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -4.6186    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -4.9058   -0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -5.7521    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -5.5358    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -4.1725    3.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -3.1251    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9749   -3.4564    1.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.7361    3.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7777   -0.9198    2.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.5066    2.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7952    3.4672   -4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    4.0579   -5.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    5.0396   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    5.8034   -5.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    7.3957   -5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    7.8312   -5.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    7.1127   -7.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    4.3124   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    2.6024   -3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.5751   -4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    1.8312   -5.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    0.7987   -4.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.3099   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    3.2215   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.4123   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.0858    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    2.1460    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.1430   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -0.4426    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.1889    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.0078   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -3.0183   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -1.0194   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -2.1503   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.7764   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.7956   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.0957   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -2.9527    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -2.1029    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -3.8459    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -6.7469    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -6.3828    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -3.8716    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -4.2524    4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -2.6114    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.6959    4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.3793    2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    3.1370   -3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    2.7354   -5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 21  1  0
 11 13  1  0
 17 23  1  0
 29 30  1  0
 23 24  1  1
 21 22  1  1
 17 16  1  0
 11 12  1  6
 23 30  1  0
 30 31  1  6
 25 23  1  0
 25 26  2  0
 32 33  1  0
 34 33  1  0
 25 27  1  0
 19 20  1  0
 17 18  1  0
 11  9  1  0
 16 15  1  0
  9  8  1  0
 21 19  1  0
  9 10  1  0
  8  7  1  0
 19 18  1  0
 30 32  1  0
 27 28  2  0
 21 15  1  0
 32 34  1  0
  8 35  1  0
  7  5  1  0
  5  3  1  0
  3  2  2  0
  2 35  1  0
 34 16  1  0
  5  6  2  0
 28 29  1  0
  3  4  1  0
 15 14  1  0
  2  1  1  0
 14 13  1  0
  9 43  1  1
 27 65  1  0
 29 67  1  0
 29 68  1  0
 32 70  1  1
 34 71  1  1
 24 62  1  0
 24 63  1  0
 24 64  1  0
 17 54  1  6
 16 53  1  1
 19 57  1  6
 18 55  1  0
 18 56  1  0
 28 66  1  0
 15 52  1  6
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 12 47  1  0
 31 69  1  0
 20 58  1  0
  8 42  1  1
 10 44  1  0
 10 45  1  0
 10 46  1  0
 35 72  1  0
 35 73  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.757   4.942  -5.056  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.262   4.790  -4.994  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.365   5.712  -5.401  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.685   7.080  -5.930  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.907   5.389  -5.407  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.094   6.106  -5.979  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.521   4.251  -4.780  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.406   3.623  -3.821  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.705   2.306  -3.359  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.578   1.322  -4.534  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.346   1.656  -2.096  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.690   1.283  -2.428  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.471   2.676  -0.923  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.381   1.874   0.387  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.356   0.416  -0.055  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.812  -0.630   0.924  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.983  -2.051   0.285  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.230  -2.074  -1.073  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.686  -0.956  -2.043  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.031  -1.215  -2.454  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.584   0.454  -1.409  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.923   0.801  -1.240  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.616  -3.180   1.326  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.836  -3.005   1.838  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.693  -4.619   0.764  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.533  -4.906  -0.421  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.838  -5.752   1.724  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.107  -5.536   3.017  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.377  -4.173   3.588  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.670  -3.125   2.490  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.975  -3.456   1.965  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.777  -1.736   3.085  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.778  -0.920   2.424  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.424  -0.507   2.289  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.795   3.467  -4.435  0.00  0.00           C+0
HETATM   36  H   UNK     0       5.204   4.058  -5.525  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.168   5.040  -4.046  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.084   5.803  -5.641  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.708   7.396  -5.713  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.032   7.831  -5.471  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.540   7.113  -7.015  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.456   4.312  -2.969  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.322   2.602  -3.106  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.193   0.575  -4.335  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.275   1.831  -5.455  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.517   0.799  -4.736  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.700   0.310  -2.572  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.422   3.221  -0.962  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.659   3.412  -0.936  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.236   2.086   1.039  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.474   2.146   0.938  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.407   0.143  -0.240  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.257  -0.443   1.075  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.043  -2.189   0.031  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.850  -2.008  -0.911  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.413  -3.018  -1.589  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.069  -1.019  -2.944  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.075  -2.150  -2.733  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.435   0.776  -2.208  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.085   1.796  -0.815  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.454   0.096  -0.595  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.544  -2.953   1.004  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.961  -2.103   2.444  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.167  -3.846   2.457  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.696  -6.747   1.317  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.182  -6.383   3.694  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.526  -3.872   4.209  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.247  -4.252   4.253  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.427  -2.611   1.769  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.757  -1.696   4.166  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.107   0.379   2.826  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.503   3.137  -3.670  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.803   2.735  -5.250  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   35    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   39   40   41                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   35   42                                             
CONECT    9   11    8   10   43                                             
CONECT   10    9   44   45   46                                             
CONECT   11   21   13   12    9                                             
CONECT   12   11   47                                                       
CONECT   13   11   14   48   49                                             
CONECT   14   15   13   50   51                                             
CONECT   15   16   21   14   52                                             
CONECT   16   17   15   34   53                                             
CONECT   17   23   16   18   54                                             
CONECT   18   17   19   55   56                                             
CONECT   19   20   21   18   57                                             
CONECT   20   19   58                                                       
CONECT   21   11   22   19   15                                             
CONECT   22   21   59   60   61                                             
CONECT   23   17   24   30   25                                             
CONECT   24   23   62   63   64                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   65                                                  
CONECT   28   27   29   66                                                  
CONECT   29   30   28   67   68                                             
CONECT   30   29   23   31   32                                             
CONECT   31   30   69                                                       
CONECT   32   33   30   34   70                                             
CONECT   33   32   34                                                       
CONECT   34   33   32   16   71                                             
CONECT   35    8    2   72   73                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
    4.7570    4.9416   -5.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    4.7896   -4.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.7115   -5.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    7.0801   -5.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    5.3887   -5.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    6.1056   -5.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    4.2511   -4.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    3.6226   -3.8210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7052    2.3058   -3.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5780    1.3222   -4.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.6555   -2.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6900    1.2830   -2.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    2.6762   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.8744    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    0.4164   -0.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8119   -0.6296    0.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9831   -2.0509    0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -2.0740   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -0.9556   -2.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0313   -1.2152   -2.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    0.4544   -1.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9231    0.8006   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -3.1805    1.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8363   -3.0048    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -4.6186    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -4.9058   -0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -5.7521    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -5.5358    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -4.1725    3.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -3.1251    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9749   -3.4564    1.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.7361    3.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7777   -0.9198    2.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.5066    2.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7952    3.4672   -4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    4.0579   -5.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    5.0396   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    5.8034   -5.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    7.3957   -5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    7.8312   -5.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    7.1127   -7.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    4.3124   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    2.6024   -3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.5751   -4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    1.8312   -5.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    0.7987   -4.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.3099   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    3.2215   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.4123   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.0858    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    2.1460    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.1430   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -0.4426    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.1889    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.0078   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -3.0183   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -1.0194   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -2.1503   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.7764   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.7956   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.0957   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -2.9527    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -2.1029    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -3.8459    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -6.7469    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -6.3828    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -3.8716    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -4.2524    4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -2.6114    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.6959    4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.3793    2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    3.1370   -3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    2.7354   -5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 21  1  0
 11 13  1  0
 17 23  1  0
 29 30  1  0
 23 24  1  1
 21 22  1  1
 17 16  1  0
 11 12  1  6
 23 30  1  0
 30 31  1  6
 25 23  1  0
 25 26  2  0
 32 33  1  0
 34 33  1  0
 25 27  1  0
 19 20  1  0
 17 18  1  0
 11  9  1  0
 16 15  1  0
  9  8  1  0
 21 19  1  0
  9 10  1  0
  8  7  1  0
 19 18  1  0
 30 32  1  0
 27 28  2  0
 21 15  1  0
 32 34  1  0
  8 35  1  0
  7  5  1  0
  5  3  1  0
  3  2  2  0
  2 35  1  0
 34 16  1  0
  5  6  2  0
 28 29  1  0
  3  4  1  0
 15 14  1  0
  2  1  1  0
 14 13  1  0
  9 43  1  1
 27 65  1  0
 29 67  1  0
 29 68  1  0
 32 70  1  1
 34 71  1  1
 24 62  1  0
 24 63  1  0
 24 64  1  0
 17 54  1  6
 16 53  1  1
 19 57  1  6
 18 55  1  0
 18 56  1  0
 28 66  1  0
 15 52  1  6
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 12 47  1  0
 31 69  1  0
 20 58  1  0
  8 42  1  1
 10 44  1  0
 10 45  1  0
 10 46  1  0
 35 72  1  0
 35 73  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₇

Average Mass

486.6050 Da

Monoisotopic Mass

486.26175 Da

IUPAC Name

(1S,2S,4S,5R,10R,11S,13S,14R,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-5,13,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-9-one

Traditional Name

(1S,2S,4S,5R,10R,11S,13S,14R,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-9-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@]3([H])O[C@]3([H])[C@@]3(O[H])C([H])([H])C([H])=C([H])C(=O)[C@]23C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@](O[H])([C@]([H])(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(C([H])([H])[H])C3([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C28H38O7/c1-13-11-18(34-24(31)14(13)2)15(3)27(32)10-8-16-21-17(12-20(30)25(16,27)4)26(5)19(29)7-6-9-28(26,33)23-22(21)35-23/h6-7,15-18,20-23,30,32-33H,8-12H2,1-5H3/t15-,16+,17+,18-,20+,21+,22+,23+,25-,26+,27+,28+/m1/s1

InChI Key

KPGOIGAUHADZTF-SBXHYGMZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Discopodium penninervium	JEOL database	Wube, A. A., et al, Phytochem. 69, 982 (2008)

Chemical Taxonomy

Classification

Not classified

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	1.7	ALOGPS
logP	2.44	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	128.44 m³·mol⁻¹	ChemAxon
Polarizability	53.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wube, A. A., et al. (2008). Wube, A. A., et al, Phytochem. 69, 982 (2008). Phytochem..

Showing NP-Card for 6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+ (NP0025297)

MOL for NP0025297 (6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+)

3D MOL for NP0025297 (6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+)

3D SDF for NP0025297 (6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+)

3D-SDF for NP0025297 (6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+)

PDB for NP0025297 (6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+)

3D PDB for NP0025297 (6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+)

SMILES for NP0025297 (6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+)

INCHI for NP0025297 (6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+)

Structure for NP0025297 (6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+)

3D Structure for NP0025297 (6alpha,7alpha-epoxy-1-oxo-5alpha,12alpha,17alpha-trihydroxywitha-2,24-die+)