NP-MRD: Showing NP-Card for xylomexicanolide A (NP0039092)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 21:37:05 UTC

Updated at

2021-06-30 00:12:14 UTC

NP-MRD ID

NP0039092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xylomexicanolide A

Provided By

JEOL Database JEOL Logo

Description

Xylomexicanolide A belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. xylomexicanolide A is found in Xylocarpus moluccensis. xylomexicanolide A was first documented in 2010 (Zhang, J., et al.). Based on a literature review very few articles have been published on Xylomexicanolide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123373D          

 77 81  0  0  0  0            999 V2000
    3.2048    4.1280   -4.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    2.7049   -4.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.1314   -3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    2.7332   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6242   -3.5755 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9322   -0.0079   -3.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0059   -0.0477   -4.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0876    1.3525   -5.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.9909   -5.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.5139   -4.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1942    0.6537   -3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.5759   -3.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.4132   -4.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    1.8866   -3.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0263    2.0517   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.9537   -3.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.6012   -3.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7456   -1.1084   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.9779   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.5711    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.7220    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.2706    2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -0.6453    3.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.5624    3.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    1.1589    2.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0223    1.9440    3.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.6355    4.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    2.6494    5.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    3.5698    4.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    3.1468    3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    0.0682    1.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4976   -1.0200    2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    0.7033    0.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6362   -0.3054   -0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6627   -1.2624   -0.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9938   -1.4048   -2.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3226   -2.1649   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -2.2913   -3.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -3.4656   -3.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    4.5768   -4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    4.4841   -5.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    4.4246   -3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.3663   -4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.2770   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    0.6839   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.3622   -6.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.1317   -4.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.6397   -5.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.6522   -6.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.0232   -5.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.0138   -6.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -0.9097   -5.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    2.6974   -3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    1.2308   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    2.0574   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    2.9934   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    1.8241   -4.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    1.1684   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798    2.9215   -3.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.3486   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.8909   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -1.2142    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.8884    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    0.7789    5.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    2.8558    6.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    3.7952    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.6339    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -1.3891    3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -1.8941    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.5093    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.1668    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.9125    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.2565   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -2.2579   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.6891   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -3.1848   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -2.2526   -3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 30  2  0  0  0  0
 38 39  2  0  0  0  0
 35 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
 10 17  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
 25 26  1  0  0  0  0
 17 38  1  0  0  0  0
 22 23  2  0  0  0  0
 35 34  1  0  0  0  0
 31 32  1  1  0  0  0
 19 20  1  0  0  0  0
 35 74  1  1  0  0  0
 31 33  1  0  0  0  0
 36 37  1  1  0  0  0
 33 34  1  0  0  0  0
  6  5  1  0  0  0  0
 31 20  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
 36 35  1  0  0  0  0
 10 11  1  0  0  0  0
  5  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 19 18  2  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
 31 25  1  0  0  0  0
 11 12  1  0  0  0  0
 20 21  2  0  0  0  0
 12 13  2  0  0  0  0
 21 22  1  0  0  0  0
 12 14  1  0  0  0  0
 22 24  1  0  0  0  0
 14 15  1  0  0  0  0
 24 25  1  0  0  0  0
 14 16  1  0  0  0  0
 36 38  1  0  0  0  0
  6 45  1  1  0  0  0
 10 52  1  6  0  0  0
 17 60  1  6  0  0  0
 18 61  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 21 62  1  0  0  0  0
 25 63  1  6  0  0  0
 30 66  1  0  0  0  0
 28 65  1  0  0  0  0
 27 64  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 14 53  1  6  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    3.2048    4.1280   -4.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    2.7049   -4.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.1314   -3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    2.7332   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6242   -3.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -0.0079   -3.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0059   -0.0477   -4.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0876    1.3525   -5.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.9909   -5.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.5139   -4.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1942    0.6537   -3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.5759   -3.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.4132   -4.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    1.8866   -3.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0263    2.0517   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.9537   -3.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.6012   -3.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7456   -1.1084   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.9779   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.5711    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.7220    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.2706    2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -0.6453    3.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.5624    3.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    1.1589    2.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0223    1.9440    3.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.6355    4.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    2.6494    5.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    3.5698    4.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    3.1468    3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    0.0682    1.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4976   -1.0200    2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    0.7033    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.3054   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.2624   -0.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9938   -1.4048   -2.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3226   -2.1649   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -2.2913   -3.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -3.4656   -3.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    4.5768   -4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    4.4841   -5.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    4.4246   -3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.3663   -4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.2770   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    0.6839   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.3622   -6.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.1317   -4.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.6397   -5.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.6522   -6.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.0232   -5.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.0138   -6.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -0.9097   -5.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    2.6974   -3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    1.2308   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    2.0574   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    2.9934   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    1.8241   -4.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    1.1684   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798    2.9215   -3.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.3486   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.8909   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -1.2142    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.8884    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    0.7789    5.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    2.8558    6.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    3.7952    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.6339    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -1.3891    3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -1.8941    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.5093    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.1668    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.9125    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.2565   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -2.2579   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.6891   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -3.1848   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -2.2526   -3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 30  2  0
 38 39  2  0
 35 19  1  0
  6 36  1  0
  7 10  1  0
 10 17  1  0
 30 29  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 25 26  1  0
 17 38  1  0
 22 23  2  0
 35 34  1  0
 31 32  1  1
 19 20  1  0
 35 74  1  1
 31 33  1  0
 36 37  1  1
 33 34  1  0
  6  5  1  0
 31 20  1  0
  7  8  1  6
  7  9  1  0
 36 35  1  0
 10 11  1  0
  5  3  1  0
 17 18  1  0
  3  2  1  0
 19 18  2  0
  3  4  2  0
  6  7  1  0
  2  1  1  0
 31 25  1  0
 11 12  1  0
 20 21  2  0
 12 13  2  0
 21 22  1  0
 12 14  1  0
 22 24  1  0
 14 15  1  0
 24 25  1  0
 14 16  1  0
 36 38  1  0
  6 45  1  1
 10 52  1  6
 17 60  1  6
 18 61  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 21 62  1  0
 25 63  1  6
 30 66  1  0
 28 65  1  0
 27 64  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
  5 43  1  0
  5 44  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 14 53  1  6
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
M  END


  Mrv1652306202123373D          

 77 81  0  0  0  0            999 V2000
    3.2048    4.1280   -4.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    2.7049   -4.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.1314   -3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    2.7332   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6242   -3.5755 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9322   -0.0079   -3.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0059   -0.0477   -4.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0876    1.3525   -5.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.9909   -5.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.5139   -4.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1942    0.6537   -3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.5759   -3.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.4132   -4.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    1.8866   -3.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0263    2.0517   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.9537   -3.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.6012   -3.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7456   -1.1084   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.9779   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.5711    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.7220    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.2706    2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -0.6453    3.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.5624    3.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    1.1589    2.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0223    1.9440    3.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.6355    4.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    2.6494    5.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    3.5698    4.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    3.1468    3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    0.0682    1.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4976   -1.0200    2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    0.7033    0.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6362   -0.3054   -0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6627   -1.2624   -0.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9938   -1.4048   -2.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3226   -2.1649   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -2.2913   -3.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -3.4656   -3.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    4.5768   -4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    4.4841   -5.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    4.4246   -3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.3663   -4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.2770   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    0.6839   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.3622   -6.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.1317   -4.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.6397   -5.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.6522   -6.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.0232   -5.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.0138   -6.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -0.9097   -5.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    2.6974   -3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    1.2308   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    2.0574   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    2.9934   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    1.8241   -4.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    1.1684   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798    2.9215   -3.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.3486   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.8909   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -1.2142    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.8884    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    0.7789    5.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    2.8558    6.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    3.7952    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.6339    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -1.3891    3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -1.8941    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.5093    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.1668    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.9125    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.2565   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -2.2579   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.6891   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -3.1848   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -2.2526   -3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 30  2  0  0  0  0
 38 39  2  0  0  0  0
 35 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
 10 17  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
 25 26  1  0  0  0  0
 17 38  1  0  0  0  0
 22 23  2  0  0  0  0
 35 34  1  0  0  0  0
 31 32  1  1  0  0  0
 19 20  1  0  0  0  0
 35 74  1  1  0  0  0
 31 33  1  0  0  0  0
 36 37  1  1  0  0  0
 33 34  1  0  0  0  0
  6  5  1  0  0  0  0
 31 20  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
 36 35  1  0  0  0  0
 10 11  1  0  0  0  0
  5  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 19 18  2  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
 31 25  1  0  0  0  0
 11 12  1  0  0  0  0
 20 21  2  0  0  0  0
 12 13  2  0  0  0  0
 21 22  1  0  0  0  0
 12 14  1  0  0  0  0
 22 24  1  0  0  0  0
 14 15  1  0  0  0  0
 24 25  1  0  0  0  0
 14 16  1  0  0  0  0
 36 38  1  0  0  0  0
  6 45  1  1  0  0  0
 10 52  1  6  0  0  0
 17 60  1  6  0  0  0
 18 61  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 21 62  1  0  0  0  0
 25 63  1  6  0  0  0
 30 66  1  0  0  0  0
 28 65  1  0  0  0  0
 27 64  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 14 53  1  6  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])=C2C3=C([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O8/c1-16(2)28(35)39-27-19-12-18-20(31(6,25(19)34)22(29(27,3)4)14-23(32)36-7)8-10-30(5)21(18)13-24(33)38-26(30)17-9-11-37-15-17/h9,11-13,15-16,19-20,22,26-27H,8,10,14H2,1-7H3/t19-,20+,22+,26+,27-,30-,31-/m1/s1

> <INCHI_KEY>
QTCROBRZHSFANG-SYXQNQRMSA-N

> <FORMULA>
C31H38O8

> <MOLECULAR_WEIGHT>
538.637

> <EXACT_MASS>
538.256668184

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.11506968465295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadeca-9,11-dien-14-yl 2-methylpropanoate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.953041108333335

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.833898443941216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888828494680614

> <JCHEM_POLAR_SURFACE_AREA>
109.11000000000001

> <JCHEM_REFRACTIVITY>
142.1095

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadeca-9,11-dien-14-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    3.2048    4.1280   -4.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    2.7049   -4.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.1314   -3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    2.7332   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6242   -3.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -0.0079   -3.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0059   -0.0477   -4.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0876    1.3525   -5.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.9909   -5.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.5139   -4.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1942    0.6537   -3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.5759   -3.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.4132   -4.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    1.8866   -3.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0263    2.0517   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.9537   -3.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.6012   -3.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7456   -1.1084   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.9779   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.5711    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.7220    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.2706    2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -0.6453    3.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.5624    3.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    1.1589    2.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0223    1.9440    3.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.6355    4.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    2.6494    5.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    3.5698    4.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    3.1468    3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    0.0682    1.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4976   -1.0200    2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    0.7033    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.3054   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.2624   -0.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9938   -1.4048   -2.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3226   -2.1649   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -2.2913   -3.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -3.4656   -3.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    4.5768   -4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    4.4841   -5.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    4.4246   -3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.3663   -4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.2770   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    0.6839   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.3622   -6.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.1317   -4.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.6397   -5.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.6522   -6.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.0232   -5.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.0138   -6.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -0.9097   -5.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    2.6974   -3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    1.2308   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    2.0574   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    2.9934   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    1.8241   -4.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    1.1684   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798    2.9215   -3.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.3486   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.8909   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -1.2142    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.8884    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    0.7789    5.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    2.8558    6.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    3.7952    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.6339    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -1.3891    3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -1.8941    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.5093    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.1668    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.9125    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.2565   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -2.2579   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.6891   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -3.1848   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -2.2526   -3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 30  2  0
 38 39  2  0
 35 19  1  0
  6 36  1  0
  7 10  1  0
 10 17  1  0
 30 29  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 25 26  1  0
 17 38  1  0
 22 23  2  0
 35 34  1  0
 31 32  1  1
 19 20  1  0
 35 74  1  1
 31 33  1  0
 36 37  1  1
 33 34  1  0
  6  5  1  0
 31 20  1  0
  7  8  1  6
  7  9  1  0
 36 35  1  0
 10 11  1  0
  5  3  1  0
 17 18  1  0
  3  2  1  0
 19 18  2  0
  3  4  2  0
  6  7  1  0
  2  1  1  0
 31 25  1  0
 11 12  1  0
 20 21  2  0
 12 13  2  0
 21 22  1  0
 12 14  1  0
 22 24  1  0
 14 15  1  0
 24 25  1  0
 14 16  1  0
 36 38  1  0
  6 45  1  1
 10 52  1  6
 17 60  1  6
 18 61  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 21 62  1  0
 25 63  1  6
 30 66  1  0
 28 65  1  0
 27 64  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
  5 43  1  0
  5 44  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 14 53  1  6
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.205   4.128  -4.264  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.124   2.705  -4.356  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.337   2.131  -3.406  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.748   2.733  -2.518  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.328   0.624  -3.575  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.932  -0.008  -3.291  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.006  -0.048  -4.581  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.088   1.353  -5.244  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.559  -0.991  -5.683  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.446  -0.514  -4.170  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.194   0.654  -3.741  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.552   0.576  -3.832  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.166  -0.413  -4.205  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.176   1.887  -3.387  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.026   2.052  -1.878  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.644   1.954  -3.797  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.481  -1.601  -3.071  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.746  -1.108  -1.662  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.822  -0.978  -0.685  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.189  -0.571   0.681  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.429  -0.722   1.185  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.799  -0.271   2.537  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.844  -0.645   3.052  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.938   0.562   3.162  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.860   1.159   2.405  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.022   1.944   3.337  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.366   1.636   4.687  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.182   2.649   5.128  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.362   3.570   4.148  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.650   3.147   3.074  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.121   0.068   1.569  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.498  -1.020   2.482  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.967   0.703   0.682  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.636  -0.305  -0.247  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.663  -1.262  -0.972  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.994  -1.405  -2.515  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.323  -2.165  -2.699  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.144  -2.291  -3.026  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.004  -3.466  -3.360  0.00  0.00           O+0
HETATM   40  H   UNK     0       2.214   4.577  -4.384  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.847   4.484  -5.074  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.653   4.425  -3.310  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.680   0.366  -4.578  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.099   0.277  -2.885  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.414   0.684  -2.612  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.857   1.362  -6.026  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.342   2.132  -4.518  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.853   1.640  -5.726  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.528  -0.652  -6.062  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.687  -2.023  -5.357  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.120  -1.014  -6.544  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.928  -0.910  -5.075  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.647   2.697  -3.903  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.512   1.231  -1.339  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.971   2.057  -1.584  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.472   2.993  -1.542  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.753   1.824  -4.879  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.232   1.168  -3.309  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.080   2.922  -3.527  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.246  -2.349  -3.315  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.794  -0.891  -1.473  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.236  -1.214   0.656  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.329   1.888   1.727  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.047   0.779   5.266  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.684   2.856   6.063  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.691   3.795   2.208  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.368  -0.634   3.023  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.215  -1.389   3.227  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.833  -1.894   1.913  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.533   1.509   0.075  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.751   1.167   1.294  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.345  -0.913   0.333  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.264   0.257  -0.938  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.832  -2.258  -0.529  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.156  -1.689  -2.175  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.258  -3.185  -2.301  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.586  -2.253  -3.758  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   43   44                                             
CONECT    6   36    5    7   45                                             
CONECT    7   10    8    9    6                                             
CONECT    8    7   46   47   48                                             
CONECT    9    7   49   50   51                                             
CONECT   10    7   17   11   52                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   53                                             
CONECT   15   14   54   55   56                                             
CONECT   16   14   57   58   59                                             
CONECT   17   10   38   18   60                                             
CONECT   18   17   19   61                                                  
CONECT   19   35   20   18                                                  
CONECT   20   19   31   21                                                  
CONECT   21   20   22   62                                                  
CONECT   22   23   21   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   26   31   24   63                                             
CONECT   26   30   27   25                                                  
CONECT   27   28   26   64                                                  
CONECT   28   29   27   65                                                  
CONECT   29   30   28                                                       
CONECT   30   26   29   66                                                  
CONECT   31   32   33   20   25                                             
CONECT   32   31   67   68   69                                             
CONECT   33   31   34   70   71                                             
CONECT   34   35   33   72   73                                             
CONECT   35   19   34   74   36                                             
CONECT   36    6   37   35   38                                             
CONECT   37   36   75   76   77                                             
CONECT   38   39   17   36                                                  
CONECT   39   38                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   21                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
    3.2048    4.1280   -4.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    2.7049   -4.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.1314   -3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    2.7332   -2.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6242   -3.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -0.0079   -3.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0059   -0.0477   -4.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0876    1.3525   -5.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.9909   -5.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.5139   -4.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1942    0.6537   -3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.5759   -3.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.4132   -4.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    1.8866   -3.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0263    2.0517   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.9537   -3.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.6012   -3.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7456   -1.1084   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.9779   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.5711    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.7220    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.2706    2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -0.6453    3.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.5624    3.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    1.1589    2.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0223    1.9440    3.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.6355    4.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    2.6494    5.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    3.5698    4.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    3.1468    3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    0.0682    1.5686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4976   -1.0200    2.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    0.7033    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.3054   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.2624   -0.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9938   -1.4048   -2.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3226   -2.1649   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -2.2913   -3.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -3.4656   -3.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    4.5768   -4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    4.4841   -5.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    4.4246   -3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.3663   -4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.2770   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    0.6839   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.3622   -6.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.1317   -4.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.6397   -5.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.6522   -6.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.0232   -5.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.0138   -6.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -0.9097   -5.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    2.6974   -3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    1.2308   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    2.0574   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    2.9934   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    1.8241   -4.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    1.1684   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798    2.9215   -3.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.3486   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.8909   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -1.2142    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    1.8884    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    0.7789    5.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    2.8558    6.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    3.7952    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.6339    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -1.3891    3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -1.8941    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.5093    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.1668    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.9125    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.2565   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -2.2579   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.6891   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -3.1848   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -2.2526   -3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 30  2  0
 38 39  2  0
 35 19  1  0
  6 36  1  0
  7 10  1  0
 10 17  1  0
 30 29  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 25 26  1  0
 17 38  1  0
 22 23  2  0
 35 34  1  0
 31 32  1  1
 19 20  1  0
 35 74  1  1
 31 33  1  0
 36 37  1  1
 33 34  1  0
  6  5  1  0
 31 20  1  0
  7  8  1  6
  7  9  1  0
 36 35  1  0
 10 11  1  0
  5  3  1  0
 17 18  1  0
  3  2  1  0
 19 18  2  0
  3  4  2  0
  6  7  1  0
  2  1  1  0
 31 25  1  0
 11 12  1  0
 20 21  2  0
 12 13  2  0
 21 22  1  0
 12 14  1  0
 22 24  1  0
 14 15  1  0
 24 25  1  0
 14 16  1  0
 36 38  1  0
  6 45  1  1
 10 52  1  6
 17 60  1  6
 18 61  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 21 62  1  0
 25 63  1  6
 30 66  1  0
 28 65  1  0
 27 64  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
  5 43  1  0
  5 44  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 14 53  1  6
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈O₈

Average Mass

538.6370 Da

Monoisotopic Mass

538.25667 Da

IUPAC Name

(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadeca-9,11-dien-14-yl 2-methylpropanoate

Traditional Name

(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadeca-9,11-dien-14-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])=C2C3=C([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H38O8/c1-16(2)28(35)39-27-19-12-18-20(31(6,25(19)34)22(29(27,3)4)14-23(32)36-7)8-10-30(5)21(18)13-24(33)38-26(30)17-9-11-37-15-17/h9,11-13,15-16,19-20,22,26-27H,8,10,14H2,1-7H3/t19-,20+,22+,26+,27-,30-,31-/m1/s1

InChI Key

QTCROBRZHSFANG-SYXQNQRMSA-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
Xylocarpus moluccensis	JEOL database	Zhang, J., et al, Chem. Pharm. Bull. 58, 552(2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Dihydropyranone
Cyclohexenone
Pyran
Furan
Heteroaromatic compound
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.04	ALOGPS
logP	4.95	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.11 m³·mol⁻¹	ChemAxon
Polarizability	57.12 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46193233

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, J., et al. (2010). Zhang, J., et al, Chem. Pharm. Bull. 58, 552(2010). Chem. Pharm. Bull..

Showing NP-Card for xylomexicanolide A (NP0039092)

MOL for NP0039092 (xylomexicanolide A)

3D MOL for NP0039092 (xylomexicanolide A)

3D SDF for NP0039092 (xylomexicanolide A)

3D-SDF for NP0039092 (xylomexicanolide A)

PDB for NP0039092 (xylomexicanolide A)

3D PDB for NP0039092 (xylomexicanolide A)

SMILES for NP0039092 (xylomexicanolide A)

INCHI for NP0039092 (xylomexicanolide A)

Structure for NP0039092 (xylomexicanolide A)

3D Structure for NP0039092 (xylomexicanolide A)