NP-MRD: Showing NP-Card for FD594 (NP0333306)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-05-28 16:37:44 UTC

Updated at

2024-11-01 01:36:03 UTC

NP-MRD ID

NP0333306

Natural Product DOI

https://doi.org/10.57994/2665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FD594

Description

FD594 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on FD594.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02092319132D          

 67 75  0  0  1  0            999 V2000
    6.6992   -4.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -4.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188   -0.9342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0271   -0.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383   -0.8395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662   -3.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278   -4.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474   -4.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0752   -3.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2391   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0587   -5.0980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5504   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3865   -4.3410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8948   -3.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2226   -2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2061   -4.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6978   -4.9088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5174   -4.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0091   -5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8286   -5.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813   -6.2337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1730   -6.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8452   -7.6532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3369   -8.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0256   -7.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6978   -8.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8782   -8.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1895   -9.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0091   -9.0727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5008   -9.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730  -10.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8617   -9.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8617   -6.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3700   -5.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339   -7.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2887   -4.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9775   -4.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9775   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -3.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -3.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0767   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 29 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  0  0  0  0
 37 38  1  6  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  1  0  0  0
 44 42  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 44 48  1  6  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 50  1  0  0  0  0
 49 51  1  1  0  0  0
 22 52  2  0  0  0  0
 52 53  1  0  0  0  0
 19 54  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 16 55  1  0  0  0  0
 55 56  2  0  0  0  0
 17 57  2  0  0  0  0
 12 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
  7 60  1  0  0  0  0
 13 60  1  0  0  0  0
 60 61  2  0  0  0  0
  4 61  1  0  0  0  0
 61 62  1  0  0  0  0
  5 63  1  0  0  0  0
 64 63  1  0  0  0  0
 64  3  1  0  0  0  0
 64 65  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END


  Mrv2104 02092319132D          

 67 75  0  0  1  0            999 V2000
    6.6992   -4.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -4.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188   -0.9342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0271   -0.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383   -0.8395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662   -3.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278   -4.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474   -4.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0752   -3.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2391   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0587   -5.0980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5504   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3865   -4.3410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8948   -3.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2226   -2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2061   -4.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6978   -4.9088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5174   -4.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0091   -5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8286   -5.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813   -6.2337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1730   -6.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8452   -7.6532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3369   -8.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0256   -7.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6978   -8.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8782   -8.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1895   -9.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0091   -9.0727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5008   -9.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730  -10.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8617   -9.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8617   -6.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3700   -5.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339   -7.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2887   -4.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9775   -4.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9775   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -3.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -3.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0767   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 29 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  0  0  0  0
 37 38  1  6  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  1  0  0  0
 44 42  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 44 48  1  6  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 50  1  0  0  0  0
 49 51  1  1  0  0  0
 22 52  2  0  0  0  0
 52 53  1  0  0  0  0
 19 54  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 16 55  1  0  0  0  0
 55 56  2  0  0  0  0
 17 57  2  0  0  0  0
 12 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
  7 60  1  0  0  0  0
 13 60  1  0  0  0  0
 60 61  2  0  0  0  0
  4 61  1  0  0  0  0
 61 62  1  0  0  0  0
  5 63  1  0  0  0  0
 64 63  1  0  0  0  0
 64  3  1  0  0  0  0
 64 65  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H]1CC2=C(C(=O)O1)C(O)=C1C(=C2)[C@H](O)[C@@H](O)C2=C1C(O)=C1C(=O)C3=C(OC1=C2OC)C=CC(O[C@H]1C[C@H](O)[C@H](O[C@H]2CC(O)[C@H](O[C@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O2)[C@@H](C)O1)=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C47H56O20/c1-7-8-20-11-19-12-21-31(39(53)30(19)47(57)63-20)33-34(42(56)37(21)51)45(59-6)46-35(41(33)55)40(54)32-24(65-46)9-10-25(38(32)52)64-27-13-22(48)43(17(3)61-27)66-28-14-23(49)44(18(4)62-28)67-29-15-26(58-5)36(50)16(2)60-29/h9-10,12,16-18,20,22-23,26-29,36-37,42-44,48-53,55-56H,7-8,11,13-15H2,1-6H3/t16-,17-,18-,20-,22+,23?,26-,27+,28+,29+,36-,37+,42+,43-,44-/m1/s1

> <INCHI_KEY>
AUXDHORIJUSTHY-QRFPUUEOSA-N

> <FORMULA>
C47H56O20

> <MOLECULAR_WEIGHT>
940.945

> <EXACT_MASS>
940.336494203

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
98.25541263073661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,7S)-6,7,13,15,16-pentahydroxy-12-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-methoxy-3-propyl-1,3,4,6,7,14-hexahydro-2,9-dioxahexaphene-1,14-dione

> <JCHEM_LOGP>
5.501305454999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.867168528409715

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.036060407378516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2593455667708393

> <JCHEM_POLAR_SURFACE_AREA>
288.28

> <JCHEM_REFRACTIVITY>
228.78020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,7S)-6,7,13,15,16-pentahydroxy-12-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-methoxy-3-propyl-3,4,6,7-tetrahydro-2,9-dioxahexaphene-1,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-FEB-23         0                                  
HETATM    1  O   UNK     0      12.505  -8.633   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.587  -7.397   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.057  -7.573   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.199  -5.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.281  -4.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.893  -3.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.423  -3.157   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.035  -1.744   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.117  -0.507   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.565  -1.567   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.177  -0.154   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.483  -2.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.871  -4.217   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.789  -5.453   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.177  -6.867   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.319  -5.277   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.931  -3.864   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.460  -3.687   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.378  -4.923   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.908  -4.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.826  -5.983   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.214  -7.397   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.132  -8.633   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      25.662  -8.456   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.274  -7.043   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.580  -9.693   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      28.110  -9.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.027 -10.753   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.721  -8.103   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.804  -6.867   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      28.416  -5.453   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      30.251  -7.927   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      31.169  -9.163   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.699  -8.986   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.617 -10.223   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      35.147 -10.046   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      33.005 -11.636   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      33.923 -12.873   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      33.311 -14.286   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.229 -15.522   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      31.781 -14.463   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      31.169 -15.876   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.639 -16.052   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.087 -17.112   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.617 -16.936   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      34.535 -18.172   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      33.923 -19.585   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      31.475 -18.526   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      31.475 -11.813   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      30.557 -10.576   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      30.863 -13.226   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.684  -7.573   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      21.072  -8.986   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      20.766  -6.337   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.237  -6.513   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.625  -7.927   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      18.013  -2.627   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      18.625  -1.214   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      17.707   0.023   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.341  -4.393   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.729  -5.807   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.647  -7.043   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.752  -4.923   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.140  -6.337   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.610  -6.513   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.692  -5.277   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.162  -5.453   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   64                                                       
CONECT    4    2    5   61                                                  
CONECT    5    4    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   60                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   57                                                  
CONECT   13   12   14   60                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   55                                                  
CONECT   17   16   18   57                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   54                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   52                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   30                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   50                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   45                                                       
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48                                                  
CONECT   45   44   40   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   44                                                            
CONECT   49   37   50   51                                                  
CONECT   50   49   33                                                       
CONECT   51   49                                                            
CONECT   52   22   53   54                                                  
CONECT   53   52                                                            
CONECT   54   19   52   55                                                  
CONECT   55   54   16   56                                                  
CONECT   56   55                                                            
CONECT   57   17   12   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60    7   13   61                                                  
CONECT   61   60    4   62                                                  
CONECT   62   61                                                            
CONECT   63    5   64                                                       
CONECT   64   63    3   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₅₆O₂₀

Average Mass

940.9450 Da

Monoisotopic Mass

940.33649 Da

IUPAC Name

(3R,6S,7S)-6,7,13,15,16-pentahydroxy-12-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-methoxy-3-propyl-1,3,4,6,7,14-hexahydro-2,9-dioxahexaphene-1,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC[C@@H]1CC2=C(C(=O)O1)C(O)=C1C(=C2)[C@H](O)[C@@H](O)C2=C1C(O)=C1C(=O)C3=C(OC1=C2OC)C=CC(O[C@H]1C[C@H](O)[C@H](O[C@H]2CC(O)[C@H](O[C@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O2)[C@@H](C)O1)=C3O

InChI Identifier

InChI=1S/C47H56O20/c1-7-8-20-11-19-12-21-31(39(53)30(19)47(57)63-20)33-34(42(56)37(21)51)45(59-6)46-35(41(33)55)40(54)32-24(65-46)9-10-25(38(32)52)64-27-13-22(48)43(17(3)61-27)66-28-14-23(49)44(18(4)62-28)67-29-15-26(58-5)36(50)16(2)60-29/h9-10,12,16-18,20,22-23,26-29,36-37,42-44,48-53,55-56H,7-8,11,13-15H2,1-6H3/t16-,17-,18-,20-,22+,23?,26-,27+,28+,29+,36-,37+,42+,43-,44-/m1/s1

InChI Key

AUXDHORIJUSTHY-QRFPUUEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
SCSIO 40068		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Xanthone
Naphthopyranone
Xanthene
Phenanthrene
Naphthopyran
Dibenzopyran
Fatty alcohol ester
Chromone
2-benzopyran
1-benzopyran
Naphthalene
Isochromane
Benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Fatty acid ester
Dihydropyranone
Alkyl aryl ether
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Oxane
Monosaccharide
Beta-hydroxy ketone
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Acryloyl-group
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	5.5	ChemAxon
pKa (Strongest Acidic)	8.04	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	288.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	228.78 m³·mol⁻¹	ChemAxon
Polarizability	98.26 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for FD594 (NP0333306)

MOL for NP0333306 (FD594)

3D MOL for NP0333306 (FD594)

3D SDF for NP0333306 (FD594)

3D-SDF for NP0333306 (FD594)

PDB for NP0333306 (FD594)

3D PDB for NP0333306 (FD594)

SMILES for NP0333306 (FD594)

INCHI for NP0333306 (FD594)

Structure for NP0333306 (FD594)

3D Structure for NP0333306 (FD594)