NP-MRD: Showing NP-Card for (s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate (NP0239234)

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Record Information

Version

2.0

Created at

2022-09-06 22:46:57 UTC

Updated at

2022-09-06 22:46:57 UTC

NP-MRD ID

NP0239234

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate

Description

(R)-[(1S,2R,3R,5S,7R,8S,9R,10R,11R,12S,17S,18R,20R,21S)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]Docosan-8-yl](furan-3-yl)methyl acetate 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. (s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate is found in Chukrasia tabularis. Based on a literature review very few articles have been published on (R)-[(1S,2R,3R,5S,7R,8S,9R,10R,11R,12S,17S,18R,20R,21S)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]Docosan-8-yl](furan-3-yl)methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200462D          

 46 53  0  0  1  0            999 V2000
    0.8246   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -0.1090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8466    0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    0.9540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9160    1.7487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0973    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    2.5733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901    3.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    4.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360    4.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    3.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.9008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9997    2.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    1.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0336    1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    0.4111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5099    1.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.1657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8048    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    1.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    1.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4439   -1.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1328   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261   -0.9515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8879   -0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3194   -1.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -1.9513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4285   -2.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   -2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -4.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -0.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2855   -0.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    0.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5312    0.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
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 22 23  1  1  0  0  0
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 24 30  1  0  0  0  0
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 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  1  0  0  0
  3 44  1  0  0  0  0
 43 45  1  0  0  0  0
  5 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  1  0  0  0
  3 46  1  0  0  0  0
M  END

     RDKit          3D

 86 93  0  0  0  0  0  0  0  0999 V2000
    0.7382    4.1582    3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    2.8367    3.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    1.8918    2.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7084    1.5569    1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    0.1503    1.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4890   -0.4946    0.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6677   -0.9785    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    0.2835   -0.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1640   -0.6495   -1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -0.5290   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9527   -1.8058    0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1769   -3.1805   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -1.3232    0.9723 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8325   -1.5111    0.7695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3007   -2.5971    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3738   -1.6197   -0.5865 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8 58  1  1
 11 59  1  0
 11 60  1  0
 11 61  1  0
 17 64  1  0
 15 63  1  0
 14 62  1  0
M  END


  Mrv1652309072200462D          

 46 53  0  0  1  0            999 V2000
    0.8246   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -0.1090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8466    0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    0.9540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9160    1.7487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0973    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    2.5733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901    3.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    4.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360    4.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    3.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.9008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9997    2.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    1.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0336    1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    0.4111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5099    1.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.1657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8048    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    1.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    1.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4439   -1.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1328   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261   -0.9515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8879   -0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3194   -1.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -1.9513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4285   -2.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   -2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -4.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -0.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2855   -0.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    0.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5312    0.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  1  0  0  0
  3 44  1  0  0  0  0
 43 45  1  0  0  0  0
  5 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  1  0  0  0
  3 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]12C[C@H]3[C@@]4(O1)[C@H](O2)[C@@]1(O)[C@@H](OC(C)=O)[C@]2(C)C[C@@]1(O)[C@]1(COC(=O)C[C@@H]21)[C@@]4(O)[C@H](O)[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O14/c1-6-27-10-18-26(5,22(43-14(2)33)16-7-8-41-11-16)20(36)21(37)32(40)28-13-42-19(35)9-17(28)25(4)12-29(28,38)30(39,23(25)44-15(3)34)24(45-27)31(18,32)46-27/h7-8,11,17-18,20-24,36-40H,6,9-10,12-13H2,1-5H3/t17-,18+,20-,21+,22-,23-,24+,25+,26-,27-,28+,29+,30-,31+,32-/m0/s1

> <INCHI_KEY>
JEIJTJHVAJQJIO-RMQYWFAJSA-N

> <FORMULA>
C32H40O14

> <MOLECULAR_WEIGHT>
648.658

> <EXACT_MASS>
648.241805968

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.71755536196341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-[(1S,2R,3R,5S,7R,8S,9R,10R,11R,12S,17S,18R,20R,21S)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1^{2,5}.0^{3,7}.0^{3,11}.0^{12,17}.0^{12,20}]docosan-8-yl](furan-3-yl)methyl acetate

> <JCHEM_LOGP>
-1.6174302803333347

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.239863872355953

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.578630823219912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8635039796845314

> <JCHEM_POLAR_SURFACE_AREA>
211.64999999999995

> <JCHEM_REFRACTIVITY>
147.88469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(1S,2R,3R,5S,7R,8S,9R,10R,11R,12S,17S,18R,20R,21S)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1^{2,5}.0^{3,7}.0^{3,11}.0^{12,17}.0^{12,20}]docosan-8-yl](furan-3-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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       1.539  -2.091   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.937  -0.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.424  -0.204   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.447   1.429   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.019   1.781   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.443   3.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.915   3.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.393   4.804   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.702   5.616   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.652   7.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.960   7.968   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.294   7.882   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.036   5.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.650   4.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.583   5.969   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.309   7.327   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.825   7.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.936   3.548   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.466   4.994   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.898   2.361   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.396   2.717   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.552   0.767   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.419   2.040   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.917  -0.309   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.969   1.279   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.112   2.295   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.507   1.664   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.755   2.566   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.674   0.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.426  -0.895   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.162  -2.551   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.448  -3.399   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.427  -3.362   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.449  -1.776   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.257  -0.800   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.232  -2.452   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.196  -3.592   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.434  -3.642   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.267  -5.173   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.509  -6.083   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.918  -5.463   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.342  -7.614   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.908  -1.348   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.266  -1.613   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.021   0.366   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.725   0.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44   46                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   45                                             
CONECT   23   22                                                            
CONECT   24   22   25   30   34                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30   32   33   38                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   24   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   38   43                                             
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   36   44   45                                                  
CONECT   44   43    3                                                       
CONECT   45   43    5   22   46                                             
CONECT   46   45    3                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Value	Source
(R)-[(1S,2R,3R,5S,7R,8S,9R,10R,11R,12S,17S,18R,20R,21S)-21-(Acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1,.0,.0,.0,.0,]docosan-8-yl](furan-3-yl)methyl acetic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₄

Average Mass

648.6580 Da

Monoisotopic Mass

648.24181 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]12C[C@H]3[C@@]4(O1)[C@H](O2)[C@@]1(O)[C@@H](OC(C)=O)[C@]2(C)C[C@@]1(O)[C@]1(COC(=O)C[C@@H]21)[C@@]4(O)[C@H](O)[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)C1=COC=C1

InChI Identifier

InChI=1S/C32H40O14/c1-6-27-10-18-26(5,22(43-14(2)33)16-7-8-41-11-16)20(36)21(37)32(40)28-13-42-19(35)9-17(28)25(4)12-29(28,38)30(39,23(25)44-15(3)34)24(45-27)31(18,32)46-27/h7-8,11,17-18,20-24,36-40H,6,9-10,12-13H2,1-5H3/t17-,18+,20-,21+,22-,23-,24+,25+,26-,27-,28+,29+,30-,31+,32-/m0/s1

InChI Key

JEIJTJHVAJQJIO-RMQYWFAJSA-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
Chukrasia tabularis	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
Diterpene lactone
Diterpenoid
Tricarboxylic acid or derivatives
Delta valerolactone
Ketal
Delta_valerolactone
Oxane
Meta-dioxolane
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	-1.6	ChemAxon
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	211.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.88 m³·mol⁻¹	ChemAxon
Polarizability	62.72 Å³	ChemAxon
Number of Rings	8	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

162937446

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate (NP0239234)

MOL for NP0239234 ((s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate)

3D MOL for NP0239234 ((s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate)

3D SDF for NP0239234 ((s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate)

3D-SDF for NP0239234 ((s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate)

PDB for NP0239234 ((s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate)

3D PDB for NP0239234 ((s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate)

SMILES for NP0239234 ((s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate)

INCHI for NP0239234 ((s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate)

Structure for NP0239234 ((s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate)

3D Structure for NP0239234 ((s)-[(1s,2r,3r,5s,7r,8s,9r,10r,11r,12s,17s,18r,20r,21s)-21-(acetyloxy)-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-8-yl](furan-3-yl)methyl acetate)