NP-MRD: Showing NP-Card for 16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+ (NP0040345)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:32:11 UTC

Updated at

2021-06-30 00:14:12 UTC

NP-MRD ID

NP0040345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+

Provided By

JEOL Database JEOL Logo

Description

Rel-16-Angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,5-diene-3,7-dione belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. 16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+ is found in Euphorbia grandicornis. 16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+ was first documented in 2011 (Forgo, P., et al.). Based on a literature review very few articles have been published on rel-16-Angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,5-diene-3,7-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100323D          

 76 79  0  0  0  0            999 V2000
   -3.2864   -2.2676    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -3.5060    2.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -3.6767    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -4.9460    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -2.6335   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -2.4294   -0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -2.0251   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.9971   -1.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9763   -0.3407   -1.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8792   -1.3038   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.7335   -0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4823    0.8833    0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6717    0.8318    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.1376    2.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    0.2971    3.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.2991    4.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0055   -0.9409    5.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.3526    2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.0582    1.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4631    0.1086    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    1.6383    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    1.0310    2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.0029    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.7495    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    3.3530    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    2.3304    1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3437    2.1184    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3985    3.3444    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    1.8925   -1.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5144    2.9650   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.7519   -2.1882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8528    1.1416   -1.5266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0995    1.7016   -2.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    2.9175   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    3.5895   -0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179    3.3453   -2.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9048    2.3114   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    3.6230   -3.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -2.1526    3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -2.3488    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -1.3568    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -4.3374    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -5.3607   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -5.7114    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -4.7612    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -1.4318   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -0.2724   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.7721   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -2.0975   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.8417   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    1.0037    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.0295    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.0495    4.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.4850    5.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.2311    5.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.0958    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -0.5314    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    3.8772    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    4.7441    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    3.2141    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    4.3263    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    2.7653    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    3.2654   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.9559   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    2.8336   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.9747   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    2.8886   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    1.1834   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    2.7528   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    4.2793   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    1.3707   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820    2.6823   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    2.0840   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    2.7142   -4.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    4.0214   -4.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    4.3550   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 27 12  1  0  0  0  0
 13 14  2  0  0  0  0
 25 23  2  0  0  0  0
 19 20  1  6  0  0  0
 12 52  1  6  0  0  0
 19 26  1  0  0  0  0
  9 10  1  6  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  1  6  0  0  0
 12 11  1  0  0  0  0
 11 51  1  1  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 31 29  1  0  0  0  0
 33 34  1  0  0  0  0
 11 32  1  0  0  0  0
 34 36  1  0  0  0  0
  9 11  1  0  0  0  0
 36 37  1  0  0  0  0
 32  9  1  0  0  0  0
 36 38  1  0  0  0  0
 23 21  1  0  0  0  0
 34 35  2  0  0  0  0
 19 18  1  0  0  0  0
  9  8  1  0  0  0  0
 21 19  1  0  0  0  0
  8  7  1  0  0  0  0
 18 15  2  0  0  0  0
  7  5  1  0  0  0  0
 23 24  1  0  0  0  0
  5  3  1  0  0  0  0
 26 25  1  0  0  0  0
  3  2  2  0  0  0  0
 21 22  2  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  2  0  0  0  0
 15 13  1  0  0  0  0
 26 62  1  1  0  0  0
 25 61  1  0  0  0  0
 18 56  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 29 64  1  1  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 20 57  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 28 63  1  0  0  0  0
 36 70  1  1  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  2 42  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -3.2864   -2.2676    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -3.5060    2.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -3.6767    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -4.9460    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -2.6335   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -2.4294   -0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -2.0251   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.9971   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -0.3407   -1.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8792   -1.3038   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.7335   -0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4823    0.8833    0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6717    0.8318    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.1376    2.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    0.2971    3.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.2991    4.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.9409    5.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.3526    2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.0582    1.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4631    0.1086    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    1.6383    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    1.0310    2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.0029    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.7495    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    3.3530    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    2.3304    1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3437    2.1184    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3985    3.3444    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    1.8925   -1.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5144    2.9650   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.7519   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    1.1416   -1.5266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0995    1.7016   -2.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    2.9175   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    3.5895   -0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179    3.3453   -2.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9048    2.3114   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    3.6230   -3.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -2.1526    3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -2.3488    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -1.3568    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -4.3374    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -5.3607   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -5.7114    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -4.7612    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -1.4318   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -0.2724   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.7721   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -2.0975   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.8417   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    1.0037    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.0295    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.0495    4.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.4850    5.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.2311    5.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.0958    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -0.5314    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    3.8772    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    4.7441    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    3.2141    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    4.3263    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    2.7653    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    3.2654   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.9559   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    2.8336   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.9747   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    2.8886   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    1.1834   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    2.7528   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    4.2793   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    1.3707   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820    2.6823   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    2.0840   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    2.7142   -4.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    4.0214   -4.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    4.3550   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 27 12  1  0
 13 14  2  0
 25 23  2  0
 19 20  1  6
 12 52  1  6
 19 26  1  0
  9 10  1  6
 26 27  1  0
 29 30  1  0
 27 29  1  0
 27 28  1  6
 12 11  1  0
 11 51  1  1
 32 31  1  0
 32 33  1  1
 31 29  1  0
 33 34  1  0
 11 32  1  0
 34 36  1  0
  9 11  1  0
 36 37  1  0
 32  9  1  0
 36 38  1  0
 23 21  1  0
 34 35  2  0
 19 18  1  0
  9  8  1  0
 21 19  1  0
  8  7  1  0
 18 15  2  0
  7  5  1  0
 23 24  1  0
  5  3  1  0
 26 25  1  0
  3  2  2  0
 21 22  2  0
  2  1  1  0
 12 13  1  0
  3  4  1  0
 15 16  1  0
  5  6  2  0
 15 13  1  0
 26 62  1  1
 25 61  1  0
 18 56  1  0
 31 68  1  0
 31 69  1  0
 29 64  1  1
 24 58  1  0
 24 59  1  0
 24 60  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 20 57  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 28 63  1  0
 36 70  1  1
 37 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
  8 46  1  0
  8 47  1  0
  2 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
M  END


  Mrv1652306212100323D          

 76 79  0  0  0  0            999 V2000
   -3.2864   -2.2676    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -3.5060    2.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -3.6767    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -4.9460    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -2.6335   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -2.4294   -0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -2.0251   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.9971   -1.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9763   -0.3407   -1.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8792   -1.3038   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.7335   -0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4823    0.8833    0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6717    0.8318    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.1376    2.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    0.2971    3.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.2991    4.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0055   -0.9409    5.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.3526    2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.0582    1.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4631    0.1086    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    1.6383    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    1.0310    2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.0029    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.7495    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    3.3530    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    2.3304    1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3437    2.1184    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3985    3.3444    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    1.8925   -1.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5144    2.9650   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.7519   -2.1882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8528    1.1416   -1.5266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0995    1.7016   -2.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    2.9175   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    3.5895   -0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179    3.3453   -2.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9048    2.3114   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    3.6230   -3.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -2.1526    3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -2.3488    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -1.3568    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -4.3374    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -5.3607   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -5.7114    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -4.7612    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -1.4318   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -0.2724   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.7721   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -2.0975   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.8417   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    1.0037    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.0295    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.0495    4.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.4850    5.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.2311    5.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.0958    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -0.5314    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    3.8772    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    4.7441    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    3.2141    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    4.3263    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    2.7653    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    3.2654   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.9559   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    2.8336   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.9747   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    2.8886   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    1.1834   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    2.7528   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    4.2793   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    1.3707   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820    2.6823   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    2.0840   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    2.7142   -4.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    4.0214   -4.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    4.3550   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 27 12  1  0  0  0  0
 13 14  2  0  0  0  0
 25 23  2  0  0  0  0
 19 20  1  6  0  0  0
 12 52  1  6  0  0  0
 19 26  1  0  0  0  0
  9 10  1  6  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  1  6  0  0  0
 12 11  1  0  0  0  0
 11 51  1  1  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 31 29  1  0  0  0  0
 33 34  1  0  0  0  0
 11 32  1  0  0  0  0
 34 36  1  0  0  0  0
  9 11  1  0  0  0  0
 36 37  1  0  0  0  0
 32  9  1  0  0  0  0
 36 38  1  0  0  0  0
 23 21  1  0  0  0  0
 34 35  2  0  0  0  0
 19 18  1  0  0  0  0
  9  8  1  0  0  0  0
 21 19  1  0  0  0  0
  8  7  1  0  0  0  0
 18 15  2  0  0  0  0
  7  5  1  0  0  0  0
 23 24  1  0  0  0  0
  5  3  1  0  0  0  0
 26 25  1  0  0  0  0
  3  2  2  0  0  0  0
 21 22  2  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  2  0  0  0  0
 15 13  1  0  0  0  0
 26 62  1  1  0  0  0
 25 61  1  0  0  0  0
 18 56  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 29 64  1  1  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 20 57  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 28 63  1  0  0  0  0
 36 70  1  1  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  2 42  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]2(O[H])C(=O)C(=C([H])[C@@]2([H])[C@@]2(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]3(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])([C@]2([H])C1=O)[C@@]3(C([H])([H])[H])C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O9/c1-8-15(4)25(34)37-13-26(7)22-20-21(31)18(12-30)11-27(35)19(9-16(5)23(27)32)29(20,36)17(6)10-28(22,26)38-24(33)14(2)3/h8-9,11,14,17,19-20,22,30,35-36H,10,12-13H2,1-7H3/b15-8-/t17-,19-,20+,22-,26-,27-,28+,29+/m1/s1

> <INCHI_KEY>
YYLJXVKJJBZWBK-VFLXVHJUSA-N

> <FORMULA>
C29H38O9

> <MOLECULAR_WEIGHT>
530.614

> <EXACT_MASS>
530.251582804

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.799453384272965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,6R,10S,11R,12S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-13-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-12-yl]methyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.69182276

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.437930312639303

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.153531136630663

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8190768385819522

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
138.9602

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,6R,10S,11R,12S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-13-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-12-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -3.2864   -2.2676    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -3.5060    2.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -3.6767    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -4.9460    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -2.6335   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -2.4294   -0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -2.0251   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.9971   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -0.3407   -1.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8792   -1.3038   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.7335   -0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4823    0.8833    0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6717    0.8318    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.1376    2.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    0.2971    3.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.2991    4.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.9409    5.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.3526    2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.0582    1.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4631    0.1086    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    1.6383    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    1.0310    2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.0029    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.7495    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    3.3530    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    2.3304    1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3437    2.1184    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3985    3.3444    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    1.8925   -1.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5144    2.9650   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.7519   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    1.1416   -1.5266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0995    1.7016   -2.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    2.9175   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    3.5895   -0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179    3.3453   -2.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9048    2.3114   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    3.6230   -3.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -2.1526    3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -2.3488    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -1.3568    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -4.3374    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -5.3607   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -5.7114    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -4.7612    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -1.4318   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -0.2724   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.7721   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -2.0975   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.8417   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    1.0037    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.0295    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.0495    4.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.4850    5.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.2311    5.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.0958    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -0.5314    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    3.8772    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    4.7441    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    3.2141    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    4.3263    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    2.7653    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    3.2654   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.9559   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    2.8336   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.9747   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    2.8886   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    1.1834   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    2.7528   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    4.2793   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    1.3707   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820    2.6823   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    2.0840   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    2.7142   -4.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    4.0214   -4.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    4.3550   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 27 12  1  0
 13 14  2  0
 25 23  2  0
 19 20  1  6
 12 52  1  6
 19 26  1  0
  9 10  1  6
 26 27  1  0
 29 30  1  0
 27 29  1  0
 27 28  1  6
 12 11  1  0
 11 51  1  1
 32 31  1  0
 32 33  1  1
 31 29  1  0
 33 34  1  0
 11 32  1  0
 34 36  1  0
  9 11  1  0
 36 37  1  0
 32  9  1  0
 36 38  1  0
 23 21  1  0
 34 35  2  0
 19 18  1  0
  9  8  1  0
 21 19  1  0
  8  7  1  0
 18 15  2  0
  7  5  1  0
 23 24  1  0
  5  3  1  0
 26 25  1  0
  3  2  2  0
 21 22  2  0
  2  1  1  0
 12 13  1  0
  3  4  1  0
 15 16  1  0
  5  6  2  0
 15 13  1  0
 26 62  1  1
 25 61  1  0
 18 56  1  0
 31 68  1  0
 31 69  1  0
 29 64  1  1
 24 58  1  0
 24 59  1  0
 24 60  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 20 57  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 28 63  1  0
 36 70  1  1
 37 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
  8 46  1  0
  8 47  1  0
  2 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.286  -2.268   2.697  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.946  -3.506   2.175  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.548  -3.677   0.982  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.259  -4.946   0.616  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.592  -2.634  -0.078  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.570  -2.429  -0.781  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.387  -2.025  -0.193  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.352  -0.997  -1.188  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.976  -0.341  -1.149  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.879  -1.304  -1.538  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.785   0.734  -0.074  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.482   0.883   0.690  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.672   0.832   2.215  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.733   1.138   2.760  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.452   0.297   3.079  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.046  -0.299   4.370  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.006  -0.941   5.085  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.754   0.353   2.721  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.340   1.058   1.534  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.463   0.109   0.482  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.741   1.638   1.764  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.685   1.031   2.255  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.855   3.003   1.211  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.128   3.749   1.151  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.620   3.353   0.834  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.557   2.330   1.151  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.344   2.118   0.195  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.399   3.344   0.335  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.644   1.893  -1.327  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.514   2.965  -1.997  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.640   1.752  -2.188  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.853   1.142  -1.527  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.099   1.702  -2.018  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.495   2.918  -1.545  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.853   3.590  -0.748  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.818   3.345  -2.144  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.905   2.311  -1.871  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.660   3.623  -3.634  0.00  0.00           C+0
HETATM   39  H   UNK     0      -3.518  -2.153   3.761  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.201  -2.349   2.591  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.630  -1.357   2.200  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.951  -4.337   2.879  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.846  -5.361  -0.310  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.159  -5.711   1.393  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.328  -4.761   0.469  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.525  -1.432  -2.179  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.145  -0.272  -0.972  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.115  -1.772  -2.500  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.787  -2.098  -0.789  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.102  -0.842  -1.645  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.644   1.004   0.534  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.081  -0.030   0.474  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.818  -1.050   4.175  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.462   0.485   5.012  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.626  -1.231   5.932  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.489  -0.096   3.392  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.143  -0.531   0.772  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.548   3.877   2.154  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.987   4.744   0.716  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.859   3.214   0.536  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.367   4.326   0.430  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.131   2.765   2.074  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.302   3.265  -0.038  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.201   0.956  -1.428  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.523   2.834  -3.086  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.147   3.975  -1.788  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.557   2.889  -1.681  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.408   1.183  -3.098  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.923   2.753  -2.541  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.105   4.279  -1.645  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.710   1.371  -2.398  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.882   2.682  -2.197  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.966   2.084  -0.802  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.399   2.714  -4.188  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.589   4.021  -4.056  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.865   4.355  -3.811  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1   42                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   43   44   45                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   46   47                                             
CONECT    9   10   11   32    8                                             
CONECT   10    9   48   49   50                                             
CONECT   11   12   51   32    9                                             
CONECT   12   27   52   11   13                                             
CONECT   13   14   12   15                                                  
CONECT   14   13                                                            
CONECT   15   18   16   13                                                  
CONECT   16   17   15   53   54                                             
CONECT   17   16   55                                                       
CONECT   18   19   15   56                                                  
CONECT   19   20   26   18   21                                             
CONECT   20   19   57                                                       
CONECT   21   23   19   22                                                  
CONECT   22   21                                                            
CONECT   23   25   21   24                                                  
CONECT   24   23   58   59   60                                             
CONECT   25   23   26   61                                                  
CONECT   26   19   27   25   62                                             
CONECT   27   12   26   29   28                                             
CONECT   28   27   63                                                       
CONECT   29   30   27   31   64                                             
CONECT   30   29   65   66   67                                             
CONECT   31   32   29   68   69                                             
CONECT   32   31   33   11    9                                             
CONECT   33   32   34                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   70                                             
CONECT   37   36   71   72   73                                             
CONECT   38   36   74   75   76                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
   -3.2864   -2.2676    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -3.5060    2.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -3.6767    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -4.9460    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -2.6335   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -2.4294   -0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -2.0251   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.9971   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -0.3407   -1.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8792   -1.3038   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.7335   -0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4823    0.8833    0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6717    0.8318    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.1376    2.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    0.2971    3.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.2991    4.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.9409    5.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.3526    2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.0582    1.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4631    0.1086    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    1.6383    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    1.0310    2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.0029    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.7495    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    3.3530    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    2.3304    1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3437    2.1184    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3985    3.3444    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    1.8925   -1.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5144    2.9650   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.7519   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    1.1416   -1.5266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0995    1.7016   -2.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    2.9175   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    3.5895   -0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179    3.3453   -2.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9048    2.3114   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    3.6230   -3.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -2.1526    3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -2.3488    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -1.3568    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -4.3374    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -5.3607   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -5.7114    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278   -4.7612    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -1.4318   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -0.2724   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.7721   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -2.0975   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.8417   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    1.0037    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.0295    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.0495    4.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.4850    5.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.2311    5.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.0958    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -0.5314    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    3.8772    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    4.7441    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    3.2141    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    4.3263    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    2.7653    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    3.2654   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.9559   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    2.8336   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.9747   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    2.8886   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    1.1834   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    2.7528   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    4.2793   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    1.3707   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820    2.6823   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    2.0840   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    2.7142   -4.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    4.0214   -4.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    4.3550   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 27 12  1  0
 13 14  2  0
 25 23  2  0
 19 20  1  6
 12 52  1  6
 19 26  1  0
  9 10  1  6
 26 27  1  0
 29 30  1  0
 27 29  1  0
 27 28  1  6
 12 11  1  0
 11 51  1  1
 32 31  1  0
 32 33  1  1
 31 29  1  0
 33 34  1  0
 11 32  1  0
 34 36  1  0
  9 11  1  0
 36 37  1  0
 32  9  1  0
 36 38  1  0
 23 21  1  0
 34 35  2  0
 19 18  1  0
  9  8  1  0
 21 19  1  0
  8  7  1  0
 18 15  2  0
  7  5  1  0
 23 24  1  0
  5  3  1  0
 26 25  1  0
  3  2  2  0
 21 22  2  0
  2  1  1  0
 12 13  1  0
  3  4  1  0
 15 16  1  0
  5  6  2  0
 15 13  1  0
 26 62  1  1
 25 61  1  0
 18 56  1  0
 31 68  1  0
 31 69  1  0
 29 64  1  1
 24 58  1  0
 24 59  1  0
 24 60  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 20 57  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 28 63  1  0
 36 70  1  1
 37 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
  8 46  1  0
  8 47  1  0
  2 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
Rel-16-angeloyloxy-13a-isobutanoyloxy-4b,9a,20-trihydroxytiglia-1,5-diene-3,7-dione	Generator
Rel-16-angeloyloxy-13α-isobutanoyloxy-4β,9α,20-trihydroxytiglia-1,5-diene-3,7-dione	Generator

Chemical Formula

C₂₉H₃₈O₉

Average Mass

530.6140 Da

Monoisotopic Mass

530.25158 Da

IUPAC Name

[(1S,2S,6R,10S,11R,12S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-13-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-12-yl]methyl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@]2(O[H])C(=O)C(=C([H])[C@@]2([H])[C@@]2(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]3(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])([C@]2([H])C1=O)[C@@]3(C([H])([H])[H])C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H38O9/c1-8-15(4)25(34)37-13-26(7)22-20-21(31)18(12-30)11-27(35)19(9-16(5)23(27)32)29(20,36)17(6)10-28(22,26)38-24(33)14(2)3/h8-9,11,14,17,19-20,22,30,35-36H,10,12-13H2,1-7H3/b15-8-/t17-,19-,20+,22-,26-,27-,28+,29+/m1/s1

InChI Key

YYLJXVKJJBZWBK-VFLXVHJUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Euphorbia grandicornis	JEOL database	Forgo, P., et al, J. Nat. Prod. 74, 639 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

phorbol ester (CHEBI:67863 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.39	ALOGPS
logP	2.69	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.96 m³·mol⁻¹	ChemAxon
Polarizability	56.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35518114

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52951050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Forgo, P., et al. (2011). Forgo, P., et al, J. Nat. Prod. 74, 639 (2011). J. Nat. Prod..

Showing NP-Card for 16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+ (NP0040345)

MOL for NP0040345 (16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+)

3D MOL for NP0040345 (16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+)

3D SDF for NP0040345 (16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+)

3D-SDF for NP0040345 (16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+)

PDB for NP0040345 (16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+)

3D PDB for NP0040345 (16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+)

SMILES for NP0040345 (16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+)

INCHI for NP0040345 (16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+)

Structure for NP0040345 (16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+)

3D Structure for NP0040345 (16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,+)