NP-MRD: Showing NP-Card for (1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate (NP0255886)

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Record Information

Version

1.0

Created at

2022-09-07 20:32:02 UTC

Updated at

2022-09-07 20:32:02 UTC

NP-MRD ID

NP0255886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate

Description

Excavatolide I belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate is found in Briareum excavatum. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on Excavatolide I (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072222322D          

 45 48  0  0  1  0            999 V2000
    0.3394   -4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -3.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -1.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -1.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.9442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2096   -0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.3824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    2.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    1.6265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6158    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    0.7645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2443    0.3223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5321    1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.7043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0102    1.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3138    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.9107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7762    2.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    3.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0997    0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    0.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.2621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3685   -0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3337   -1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.2107    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 12 19  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END


  Mrv1652309072222322D          

 45 48  0  0  1  0            999 V2000
    0.3394   -4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -3.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -1.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -1.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.9442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2096   -0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.3824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    2.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    1.6265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6158    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    0.7645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2443    0.3223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5321    1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.7043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0102    1.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3138    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.9107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7762    2.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    3.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0997    0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    0.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.2621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3685   -0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3337   -1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.2107    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 12 19  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0255886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@H]1C\C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@@]23[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@H](C[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O13/c1-10-11-25(37)43-22-12-15(2)13-24-32(31(9,45-32)29(38)44-24)28(42-20(7)36)26-16(3)21(39-17(4)33)14-23(40-18(5)34)30(26,8)27(22)41-19(6)35/h13,16,21-24,26-28H,10-12,14H2,1-9H3/b15-13-/t16-,21-,22-,23-,24-,26+,27-,28+,30+,31-,32+/m0/s1

> <INCHI_KEY>
PXMVCLJNHYLOIG-LGLZCAIPSA-N

> <FORMULA>
C32H44O13

> <MOLECULAR_WEIGHT>
636.691

> <EXACT_MASS>
636.278191477

> <ALOGPS_LOGP>
2.79

> <ALOGPS_LOGS>
-4.70

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.634  -7.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.698  -6.266   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.063  -5.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.128  -4.014   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.234  -3.461   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.493  -3.301   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.558  -1.763   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.258  -0.937   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.893  -1.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.828  -3.189   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.407  -0.825   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.342   0.714   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.442   1.792   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.757   3.171   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.470   4.536   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.964   3.036   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.149   4.437   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.209   2.408   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.023   1.427   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.323   0.602   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.860   2.045   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.878   3.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.360   2.975   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.416   4.675   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.688   1.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.752   2.853   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.452   3.679   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.117   3.567   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.182   5.105   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.547   5.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.612   7.357   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.847   4.993   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.417   2.741   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.353   1.202   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.653   0.377   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.018   1.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.082   2.629   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.318   0.265   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.988   0.489   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.288  -0.336   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.923  -1.049   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.223  -1.875   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.158  -3.413   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.458  -4.239   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.793  -4.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   16   20                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   39                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   25   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    7   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₁₃

Average Mass

636.6910 Da

Monoisotopic Mass

636.27819 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@H]1C\C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@@]23[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@H](C[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C32H44O13/c1-10-11-25(37)43-22-12-15(2)13-24-32(31(9,45-32)29(38)44-24)28(42-20(7)36)26-16(3)21(39-17(4)33)14-23(40-18(5)34)30(26,8)27(22)41-19(6)35/h13,16,21-24,26-28H,10-12,14H2,1-9H3/b15-13-/t16-,21-,22-,23-,24-,26+,27-,28+,30+,31-,32+/m0/s1

InChI Key

PXMVCLJNHYLOIG-LGLZCAIPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Briareum excavatum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Briarane diterpenoid
Hexacarboxylic acid or derivatives
Diterpenoid
Diterpene lactone
Fatty acid ester
Fatty acyl
Gamma butyrolactone
Para-dioxane
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00049375

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

100967687

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Freebody J: "The Root of All Evil is Inactivity": The Response of French Psychiatrists to New Approaches to Patient Work and Occupation, 1918-1939. 2021. [PubMed:36099392 ]
Authors unspecified: Childhood Pulmonary Inflammatory Myofibroblastic Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:35412727 ]
Authors unspecified: Childhood Adrenocortical Carcinoma Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31661213 ]
Authors unspecified: Childhood Breast Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593386 ]
Authors unspecified: Cognitive Impairment in Adults with Non-Central Nervous System Cancers (PDQ(R)): Patient Version. 2002. [PubMed:29589881 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate (NP0255886)

MOL for NP0255886 ((1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate)

3D MOL for NP0255886 ((1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate)

3D SDF for NP0255886 ((1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate)

3D-SDF for NP0255886 ((1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate)

PDB for NP0255886 ((1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate)

3D PDB for NP0255886 ((1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate)

SMILES for NP0255886 ((1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate)

INCHI for NP0255886 ((1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate)

Structure for NP0255886 ((1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate)

3D Structure for NP0255886 ((1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate)