NP-MRD: Showing NP-Card for Pestalofone E (NP0008160)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 05:49:00 UTC

Updated at

2021-07-15 16:59:35 UTC

NP-MRD ID

NP0008160

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pestalofone E

Provided By

NPAtlas

Description

Pestalofone E is found in Pestalotiopsis fici. It was first documented in 2009 (PMID: 19101157). Based on a literature review very few articles have been published on methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-5-{2-oxo-2-[(1R,2R,3R,5S,6S)-2,3,5-trihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]Heptan-3-yl]ethyl}-7-(2-oxopropyl)-9H-xanthene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119543D          

 81 85  0  0  0  0            999 V2000
    8.1912   -2.3774    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -2.4430    1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.9703    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.5443   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -2.0191    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -3.1036    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -3.3016    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -4.3747    2.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -5.3192    2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -2.4115    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -1.3368    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.4986   -0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.5389   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    1.3909   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.1082   -1.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9593    1.4933   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    1.9590    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.3210    0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4687    1.7544    1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    2.1158   -0.3798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5694    1.3330   -0.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5637    2.2839   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    0.5211    0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6972    0.9636    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.2557    1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3628   -1.4163    1.9524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1081   -2.5220    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827   -2.8934    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061   -4.0059    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601   -2.2467    3.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.1216    0.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8475   -0.9789    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    2.4864   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    3.3743   -2.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    2.7190   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    3.8893   -3.2524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8806    5.1159   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    6.4580   -3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    5.1069   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    1.8757   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    2.1824   -2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.7842   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -0.0754   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    0.1557   -0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -1.1592    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -2.2449    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -3.3004    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070   -1.5428    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -3.7652    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -5.9620    3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -5.9215    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -4.7865    3.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -2.5543    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.7100   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    0.0268   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.1221    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    3.0167    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    2.4590   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295    0.7189   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456    2.6256   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990    0.2660    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.8071    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -1.1652    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -3.0117    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949   -3.7920    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177   -4.0371    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -4.9468    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304   -2.4981    3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998   -2.5852    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607   -1.1384    2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.4029   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -1.8828    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    2.8811   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    3.6522   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    4.3174   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    3.7864   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    3.9764   -4.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    6.8297   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    7.1899   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    6.3451   -4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.8661   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45  5  1  0  0  0  0
 45 11  2  0  0  0  0
 42 13  1  0  0  0  0
 31 18  1  0  0  0  0
 25 23  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  6 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  6  0  0  0
 22 60  1  0  0  0  0
 23 61  1  1  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 41 81  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    8.1912   -2.3774    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -2.4430    1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.9703    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.5443   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -2.0191    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -3.1036    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -3.3016    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -4.3747    2.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -5.3192    2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -2.4115    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -1.3368    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.4986   -0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.5389   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    1.3909   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.1082   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    1.4933   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    1.9590    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.3210    0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4687    1.7544    1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    2.1158   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    1.3330   -0.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5637    2.2839   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    0.5211    0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6972    0.9636    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.2557    1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3628   -1.4163    1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081   -2.5220    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827   -2.8934    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061   -4.0059    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601   -2.2467    3.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.1216    0.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8475   -0.9789    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    2.4864   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    3.3743   -2.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    2.7190   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    3.8893   -3.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    5.1159   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    6.4580   -3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    5.1069   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    1.8757   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    2.1824   -2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.7842   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -0.0754   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    0.1557   -0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -1.1592    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -2.2449    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -3.3004    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070   -1.5428    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -3.7652    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -5.9620    3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -5.9215    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -4.7865    3.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -2.5543    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.7100   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    0.0268   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.1221    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    3.0167    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    2.4590   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295    0.7189   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456    2.6256   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990    0.2660    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.8071    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -1.1652    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -3.0117    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949   -3.7920    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177   -4.0371    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -4.9468    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304   -2.4981    3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998   -2.5852    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607   -1.1384    2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.4029   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -1.8828    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    2.8811   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    3.6522   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    4.3174   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    3.7864   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    3.9764   -4.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    6.8297   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    7.1899   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    6.3451   -4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.8661   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45  5  1  0
 45 11  2  0
 42 13  1  0
 31 18  1  0
 25 23  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 15 54  1  0
 15 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  6
 22 60  1  0
 23 61  1  1
 26 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 36 76  1  0
 36 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 41 81  1  0
M  END


  Mrv1652307012119543D          

 81 85  0  0  0  0            999 V2000
    8.1912   -2.3774    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -2.4430    1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.9703    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.5443   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -2.0191    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -3.1036    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -3.3016    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -4.3747    2.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -5.3192    2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -2.4115    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -1.3368    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.4986   -0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.5389   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    1.3909   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.1082   -1.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9593    1.4933   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    1.9590    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.3210    0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4687    1.7544    1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    2.1158   -0.3798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5694    1.3330   -0.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5637    2.2839   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    0.5211    0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6972    0.9636    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.2557    1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3628   -1.4163    1.9524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1081   -2.5220    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827   -2.8934    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061   -4.0059    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601   -2.2467    3.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.1216    0.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8475   -0.9789    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    2.4864   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    3.3743   -2.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    2.7190   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    3.8893   -3.2524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8806    5.1159   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    6.4580   -3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    5.1069   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    1.8757   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    2.1824   -2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.7842   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -0.0754   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    0.1557   -0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -1.1592    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -2.2449    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -3.3004    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070   -1.5428    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -3.7652    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -5.9620    3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -5.9215    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -4.7865    3.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -2.5543    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.7100   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    0.0268   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.1221    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    3.0167    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    2.4590   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295    0.7189   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456    2.6256   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990    0.2660    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.8071    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -1.1652    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -3.0117    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949   -3.7920    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177   -4.0371    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -4.9468    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304   -2.4981    3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998   -2.5852    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607   -1.1384    2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.4029   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -1.8828    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    2.8811   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    3.6522   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    4.3174   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    3.7864   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    3.9764   -4.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    6.8297   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    7.1899   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    6.3451   -4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.8661   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45  5  1  0  0  0  0
 45 11  2  0  0  0  0
 42 13  1  0  0  0  0
 31 18  1  0  0  0  0
 25 23  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  6 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  6  0  0  0
 22 60  1  0  0  0  0
 23 61  1  1  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 41 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(OC2=C(C(=C1C([H])([H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)[C@@]1(O[H])C([H])([H])[C@]([H])(O[H])[C@]2([H])O[C@]2(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H])C([H])=C(OC([H])([H])[H])C([H])=C3C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O12/c1-14(2)7-8-33-29(45-33)21(35)13-32(41,31(33)40)23(36)12-19-16(4)18(9-15(3)34)26(37)25-27(38)24-20(30(39)43-6)10-17(42-5)11-22(24)44-28(19)25/h7,10-11,21,29,31,35,37,40-41H,8-9,12-13H2,1-6H3/t21-,29-,31+,32-,33-/m0/s1

> <INCHI_KEY>
FYULFHVQQBWSCF-JRLFQTPXSA-N

> <FORMULA>
C33H36O12

> <MOLECULAR_WEIGHT>
624.639

> <EXACT_MASS>
624.220676599

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.79900601463375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-5-{2-oxo-2-[(1R,2R,3R,5S,6S)-2,3,5-trihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl}-7-(2-oxopropyl)-9H-xanthene-1-carboxylate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
3.173190391666666

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.63561997395291

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.253322053150784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2428811174882846

> <JCHEM_POLAR_SURFACE_AREA>
189.42

> <JCHEM_REFRACTIVITY>
160.45560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-5-{2-oxo-2-[(1R,2R,3R,5S,6S)-2,3,5-trihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl}-7-(2-oxopropyl)xanthene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    8.1912   -2.3774    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -2.4430    1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.9703    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.5443   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -2.0191    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -3.1036    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -3.3016    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -4.3747    2.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -5.3192    2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -2.4115    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -1.3368    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.4986   -0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.5389   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    1.3909   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.1082   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    1.4933   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    1.9590    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.3210    0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4687    1.7544    1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    2.1158   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    1.3330   -0.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5637    2.2839   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    0.5211    0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6972    0.9636    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.2557    1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3628   -1.4163    1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081   -2.5220    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827   -2.8934    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061   -4.0059    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601   -2.2467    3.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.1216    0.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8475   -0.9789    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    2.4864   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    3.3743   -2.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    2.7190   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    3.8893   -3.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    5.1159   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    6.4580   -3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    5.1069   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    1.8757   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    2.1824   -2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.7842   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -0.0754   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    0.1557   -0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -1.1592    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -2.2449    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -3.3004    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070   -1.5428    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -3.7652    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -5.9620    3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -5.9215    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -4.7865    3.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -2.5543    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.7100   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    0.0268   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.1221    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    3.0167    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    2.4590   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295    0.7189   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456    2.6256   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990    0.2660    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.8071    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -1.1652    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -3.0117    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949   -3.7920    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177   -4.0371    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -4.9468    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304   -2.4981    3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998   -2.5852    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607   -1.1384    2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.4029   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -1.8828    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    2.8811   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    3.6522   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    4.3174   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    3.7864   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    3.9764   -4.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    6.8297   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    7.1899   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    6.3451   -4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.8661   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45  5  1  0
 45 11  2  0
 42 13  1  0
 31 18  1  0
 25 23  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 15 54  1  0
 15 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  6
 22 60  1  0
 23 61  1  1
 26 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 36 76  1  0
 36 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 41 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.191  -2.377   1.422  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.795  -2.443   1.608  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.964  -1.970   0.558  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.559  -1.544  -0.424  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.533  -2.019   0.707  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.990  -3.104   1.443  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.646  -3.302   1.574  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.113  -4.375   2.302  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.912  -5.319   2.946  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.797  -2.412   0.967  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.267  -1.337   0.240  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.436  -0.499  -0.325  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.829   0.539  -1.017  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.877   1.391  -1.593  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.559   1.108  -1.415  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.959   1.493  -0.043  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.126   1.959   0.707  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.355   1.321   0.430  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.469   1.754   1.754  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.342   2.116  -0.380  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.569   1.333  -0.762  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.564   2.284  -1.084  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.119   0.521   0.390  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.697   0.964   1.640  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.143  -0.256   1.024  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.363  -1.416   1.952  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.108  -2.522   1.319  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.283  -2.893   1.850  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.006  -4.006   1.191  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.860  -2.247   3.035  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.794  -0.122   0.400  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.847  -0.979   0.945  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.265   2.486  -2.323  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.222   3.374  -2.922  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.600   2.719  -2.470  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.055   3.889  -3.252  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.881   5.116  -2.464  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.259   6.458  -3.013  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.422   5.107  -1.333  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.588   1.876  -1.900  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.888   2.182  -2.097  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.173   0.784  -1.172  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.115  -0.075  -0.594  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.325   0.156  -0.733  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.658  -1.159   0.123  0.00  0.00           C+0
HETATM   46  H   UNK     0       8.758  -2.245   2.361  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.572  -3.300   0.898  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.407  -1.543   0.712  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.694  -3.765   1.896  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.231  -5.962   3.554  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.543  -5.922   2.266  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.610  -4.787   3.625  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.708  -2.554   1.059  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.155   1.710  -2.140  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.795   0.027  -1.523  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.103   1.122   2.401  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.686   3.017   0.168  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.872   2.459  -1.338  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.430   0.719  -1.674  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.446   2.626  -2.006  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.199   0.266   0.277  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.337  -1.807   2.225  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.824  -1.165   2.915  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.699  -3.012   0.443  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.095  -3.792   1.305  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.718  -4.037   0.120  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.712  -4.947   1.714  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.330  -2.498   3.977  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.900  -2.585   3.163  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.861  -1.138   2.917  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.903  -0.403  -0.684  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.879  -1.883   0.532  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.303   2.881  -3.771  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.528   3.652  -2.130  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.650   4.317  -3.313  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.125   3.786  -3.548  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.458   3.976  -4.180  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.194   6.830  -2.558  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.429   7.190  -2.886  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.435   6.345  -4.105  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.759   1.866  -1.880  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   45                                                  
CONECT    6    5    7   49                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   50   51   52                                             
CONECT   10    7   11   53                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   54   55                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   31                                             
CONECT   19   18   56                                                       
CONECT   20   18   21   57   58                                             
CONECT   21   20   22   23   59                                             
CONECT   22   21   60                                                       
CONECT   23   21   24   25   61                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   31   23                                             
CONECT   26   25   27   62   63                                             
CONECT   27   26   28   64                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   65   66   67                                             
CONECT   30   28   68   69   70                                             
CONECT   31   25   32   18   71                                             
CONECT   32   31   72                                                       
CONECT   33   14   34   35                                                  
CONECT   34   33   73   74   75                                             
CONECT   35   33   36   40                                                  
CONECT   36   35   37   76   77                                             
CONECT   37   36   38   39                                                  
CONECT   38   37   78   79   80                                             
CONECT   39   37                                                            
CONECT   40   35   41   42                                                  
CONECT   41   40   81                                                       
CONECT   42   40   43   13                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    5   11                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    6                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   41                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
    8.1912   -2.3774    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -2.4430    1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.9703    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.5443   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -2.0191    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -3.1036    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -3.3016    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -4.3747    2.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -5.3192    2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -2.4115    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -1.3368    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.4986   -0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.5389   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    1.3909   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.1082   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    1.4933   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    1.9590    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.3210    0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4687    1.7544    1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    2.1158   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    1.3330   -0.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5637    2.2839   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186    0.5211    0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6972    0.9636    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -0.2557    1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3628   -1.4163    1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081   -2.5220    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827   -2.8934    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061   -4.0059    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601   -2.2467    3.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.1216    0.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8475   -0.9789    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    2.4864   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    3.3743   -2.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    2.7190   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    3.8893   -3.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    5.1159   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    6.4580   -3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    5.1069   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    1.8757   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    2.1824   -2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.7842   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -0.0754   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    0.1557   -0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -1.1592    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -2.2449    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -3.3004    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070   -1.5428    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -3.7652    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -5.9620    3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -5.9215    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -4.7865    3.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -2.5543    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.7100   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    0.0268   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.1221    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    3.0167    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    2.4590   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295    0.7189   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456    2.6256   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990    0.2660    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.8071    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -1.1652    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -3.0117    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949   -3.7920    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177   -4.0371    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -4.9468    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304   -2.4981    3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998   -2.5852    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607   -1.1384    2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.4029   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -1.8828    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    2.8811   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    3.6522   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    4.3174   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    3.7864   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    3.9764   -4.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    6.8297   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    7.1899   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    6.3451   -4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.8661   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45  5  1  0
 45 11  2  0
 42 13  1  0
 31 18  1  0
 25 23  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 15 54  1  0
 15 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  6
 22 60  1  0
 23 61  1  1
 26 62  1  0
 26 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 36 76  1  0
 36 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 41 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-5-{2-oxo-2-[(1R,2R,3R,5S,6S)-2,3,5-trihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl}-7-(2-oxopropyl)-9H-xanthene-1-carboxylic acid	Generator

Chemical Formula

C₃₃H₃₆O₁₂

Average Mass

624.6390 Da

Monoisotopic Mass

624.22068 Da

IUPAC Name

methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-5-{2-oxo-2-[(1R,2R,3R,5S,6S)-2,3,5-trihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl}-7-(2-oxopropyl)-9H-xanthene-1-carboxylate

Traditional Name

methyl 8-hydroxy-3-methoxy-6-methyl-9-oxo-5-{2-oxo-2-[(1R,2R,3R,5S,6S)-2,3,5-trihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl}-7-(2-oxopropyl)xanthene-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC)=CC2=C1C(=O)C1=C(O2)C(CC(=O)[C@@]2(O)C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)[C@@H]2O)=C(C)C(CC(C)=O)=C1O

InChI Identifier

InChI=1S/C33H36O12/c1-14(2)7-8-33-29(45-33)21(35)13-32(41,31(33)40)23(36)12-19-16(4)18(9-15(3)34)26(37)25-27(38)24-20(30(39)43-6)10-17(42-5)11-22(24)44-28(19)25/h7,10-11,21,29,31,35,37,40-41H,8-9,12-13H2,1-6H3/t21-,29-,31+,32-,33-/m0/s1

InChI Key

FYULFHVQQBWSCF-JRLFQTPXSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pestalotiopsis fici	NPAtlas	19101157

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	1.93	ALOGPS
logP	3.17	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.25	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	189.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	160.46 m³·mol⁻¹	ChemAxon
Polarizability	65.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005053

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23334663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42609855

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu L, Liu S, Chen X, Guo L, Che Y: Pestalofones A-E, bioactive cyclohexanone derivatives from the plant endophytic fungus Pestalotiopsis fici. Bioorg Med Chem. 2009 Jan 15;17(2):606-13. doi: 10.1016/j.bmc.2008.11.066. Epub 2008 Dec 3. [PubMed:19101157 ]

Showing NP-Card for Pestalofone E (NP0008160)

MOL for NP0008160 (Pestalofone E)

3D MOL for NP0008160 (Pestalofone E)

3D SDF for NP0008160 (Pestalofone E)

3D-SDF for NP0008160 (Pestalofone E)

PDB for NP0008160 (Pestalofone E)

3D PDB for NP0008160 (Pestalofone E)

SMILES for NP0008160 (Pestalofone E)

INCHI for NP0008160 (Pestalofone E)

Structure for NP0008160 (Pestalofone E)

3D Structure for NP0008160 (Pestalofone E)