NP-MRD: Showing NP-Card for (1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate (NP0148749)

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Record Information

Version

2.0

Created at

2022-09-02 04:32:39 UTC

Updated at

2022-09-02 04:32:39 UTC

NP-MRD ID

NP0148749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate

Description

Kotschyin B belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. (1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate is found in Pseudocedrela kotschyi. Based on a literature review very few articles have been published on kotschyin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206322D          

 56 62  0  0  1  0            999 V2000
    3.5119   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -1.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    0.7281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5534    0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    1.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9069    0.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.0700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5509   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    0.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    1.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5250    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1754   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3838    1.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2150    2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0022    4.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9147    2.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1135    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7316    1.4427    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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  1  0  0  0
 12 36  1  0  0  0  0
 35 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  1  0  0  0
  6 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  6  0  0  0
 35 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 40 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 47 52  1  0  0  0  0
  7 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END

     RDKit          2D

108114  0  0  0  0  0  0  0  0999 V2000
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   -7.3992    1.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 25 24  1  0
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 37 90  1  6
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 39 92  1  0
 39 93  1  0
M  END


  Mrv1652309022206322D          

 56 62  0  0  1  0            999 V2000
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   -3.1754   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8185    3.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    2.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2369    3.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    3.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    3.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.9276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0084    0.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    1.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2912    1.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2150    2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    2.5909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6599    3.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    4.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    5.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    2.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4501    2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    4.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    3.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    1.9847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5709    2.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    2.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    1.4427    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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  1  0  0  0
 12 36  1  0  0  0  0
 35 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  1  0  0  0
  6 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  6  0  0  0
 35 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 40 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 47 52  1  0  0  0  0
  7 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0148749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C2(C)C[C@]34O[C@]5(C)OC6C[C@@](C)([C@@H](OC(C)=O)C7=COC=C7)[C@@H](CC(=O)OC)[C@](O5)([C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(C)=O)[C@H]6[C@]14C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O16/c1-19(2)31(46)52-33-39-26(15-28(45)48-11)34(6,30(50-20(3)41)23-12-13-49-17-23)16-24-29(39)36(8)25(14-27(44)47-10)35(7)18-38(36,55-37(9,54-24)56-39)40(33,53-22(5)43)32(35)51-21(4)42/h12-13,17,19,24-26,29-30,32-33H,14-16,18H2,1-11H3/t24?,25-,26+,29+,30-,32-,33-,34+,35?,36-,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
FKYNEOJSNAOPDG-KIJXTLQUSA-N

> <FORMULA>
C40H52O16

> <MOLECULAR_WEIGHT>
788.84

> <EXACT_MASS>
788.325535594

> <ALOGPS_LOGP>
3.37

> <ALOGPS_LOGS>
-3.68

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.556  -0.780   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.754  -2.094   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.214  -2.057   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.412  -3.372   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.418  -0.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.074   1.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.766   1.692   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.237   0.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.393   2.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.478   2.631   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.560   0.666   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.997   0.131   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.028  -1.162   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.500   0.112   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.329   1.416   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.788   2.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.903   3.643   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.847   4.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.503   3.171   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.804   2.257   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.667   0.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.927  -0.162   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.270   0.074   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.451   4.431   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.991   4.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.492   5.861   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.261   6.788   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.000   5.904   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.532   4.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.442   6.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.799   6.919   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.776   8.459   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.145   6.170   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.466   6.960   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.918   3.598   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.882   1.866   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.717   2.629   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.410   2.643   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.268   4.353   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.033   4.836   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.232   6.385   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.203   7.768   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.737   7.632   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.555   9.165   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.021   9.301   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.440  10.425   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.574   4.150   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.574   5.547   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.812   6.562   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.562   8.082   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.253   6.019   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.117   3.705   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.666   4.414   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.297   4.137   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.280   5.323   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.832   2.693   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8    9   52                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   38   47                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   36                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   17   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   29   36   37   40                                             
CONECT   36   35   12                                                       
CONECT   37   35   15   38                                                  
CONECT   38   37    6   10   39                                             
CONECT   39   38                                                            
CONECT   40   35   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   40   10   48   52                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47    7   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₁₆

Average Mass

788.8400 Da

Monoisotopic Mass

788.32554 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C2(C)C[C@]34O[C@]5(C)OC6C[C@@](C)([C@@H](OC(C)=O)C7=COC=C7)[C@@H](CC(=O)OC)[C@](O5)([C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(C)=O)[C@H]6[C@]14C

InChI Identifier

InChI=1S/C40H52O16/c1-19(2)31(46)52-33-39-26(15-28(45)48-11)34(6,30(50-20(3)41)23-12-13-49-17-23)16-24-29(39)36(8)25(14-27(44)47-10)35(7)18-38(36,55-37(9,54-24)56-39)40(33,53-22(5)43)32(35)51-21(4)42/h12-13,17,19,24-26,29-30,32-33H,14-16,18H2,1-11H3/t24?,25-,26+,29+,30-,32-,33-,34+,35?,36-,37-,38+,39+,40-/m0/s1

InChI Key

FKYNEOJSNAOPDG-KIJXTLQUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudocedrela kotschyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Hexacarboxylic acid or derivatives
Diterpenoid
Ortho ester
Dioxepane
Carboxylic acid orthoester
1,3-dioxepane
Meta-dioxane
Heteroaromatic compound
Methyl ester
Furan
Orthocarboxylic acid derivative
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.37	ALOGPS
logS	-3.7	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039595

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

102470994

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate (NP0148749)

MOL for NP0148749 ((1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

3D MOL for NP0148749 ((1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

3D SDF for NP0148749 ((1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

3D-SDF for NP0148749 ((1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

PDB for NP0148749 ((1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

3D PDB for NP0148749 ((1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

SMILES for NP0148749 ((1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

INCHI for NP0148749 ((1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

Structure for NP0148749 ((1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

3D Structure for NP0148749 ((1r,2s,3s,4s,6s,7s,8r,10r,14r,15r,18s)-6,7-bis(acetyloxy)-14-[(r)-(acetyloxy)(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)