NP-MRD: Showing NP-Card for (4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate (NP0314577)

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Record Information

Version

2.0

Created at

2022-09-11 12:44:49 UTC

Updated at

2022-09-11 12:44:50 UTC

NP-MRD ID

NP0314577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate

Description

(4R)-4-[(1'R,2'R,3R,3aR,4R,4'R,7aS,8'S,12'S,15'S)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-2H-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]Pentadecan]-10'-en-5-yl]pentyl 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. (4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate is found in Pentanema britannicum. Based on a literature review very few articles have been published on (4R)-4-[(1'R,2'R,3R,3aR,4R,4'R,7aS,8'S,12'S,15'S)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-2H-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]Pentadecan]-10'-en-5-yl]pentyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214442D          

 43 48  0  0  1  0            999 V2000
    8.0065   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 38  1  0  0  0  0
 33 39  1  0  0  0  0
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 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112214442D          

 43 48  0  0  1  0            999 V2000
    8.0065   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9346    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422    0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    0.2683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8708    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    0.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5033    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -0.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2940    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -0.3605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8082   -0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -1.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    0.6171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3801    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    2.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0837    2.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    3.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    5.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    5.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    5.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    1.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8089    0.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    0.4585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7263   -1.2302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5929   -1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -2.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7763   -0.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2490   -1.4195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0111   -0.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.3493    0.0000 O   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 16  1  1  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  2  1  6  0  0  0
  6 38  1  0  0  0  0
 33 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0314577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCCOC(C)=O)C1=C(C)C[C@@H]2OC(=O)[C@@]3(C[C@]45[C@@H](OC(C)=O)[C@H]3C(C)=C4C[C@@H]3[C@@H](C[C@H]5C)OC(=O)C3=C)[C@@H]2[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30+,33-,34-/m1/s1

> <INCHI_KEY>
FPZMKWNKHQRDMW-RSQKRGDPSA-N

> <FORMULA>
C34H44O9

> <MOLECULAR_WEIGHT>
596.717

> <EXACT_MASS>
596.298532997

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.17394663314465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1'R,2'R,3R,3aR,4R,4'R,7aS,8'S,12'S,15'S)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-2H-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadecan]-10'-en-5-yl]pentyl acetate

> <JCHEM_LOGP>
2.9517156186666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.21770981024034

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1409737290008755

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
155.40900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1'R,2'R,3R,3aR,4R,4'R,7aS,8'S,12'S,15'S)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadecan]-10'-en-5-yl]pentyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      14.946  -2.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.180  -1.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.811   0.232   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.319   0.547   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      13.670   1.266   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.334   0.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.959   1.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.581   0.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.406   1.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.027  -1.173   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.015   0.008   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.639  -0.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.242  -1.322   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.946  -2.833   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.193  -0.194   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.942   1.152   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.443   2.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.455   3.769   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.956   5.226   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.966   3.473   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.978   4.634   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.489   4.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.479   6.091   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.968   6.387   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.469   7.844   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.957   8.140   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.458   9.597   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.947   9.893   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.470  10.758   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.465   2.017   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.977   1.720   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.453   0.856   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.956  -2.296   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.573  -3.439   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.606  -4.978   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.955  -2.374   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.615  -2.224   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.649  -1.007   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.932  -2.650   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.487  -1.175   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.988  -0.822   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.933  -1.944   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.544   0.652   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   36   39                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   32   33                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   30                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   20   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   16   12                                                  
CONECT   33   12   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   10   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37    2    6                                                  
CONECT   39   33   10   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(4R)-4-[(1'r,2'r,3R,3AR,4R,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-2H-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0,.0,]pentadecan]-10'-en-5-yl]pentyl acetic acid	Generator

Chemical Formula

C₃₄H₄₄O₉

Average Mass

596.7170 Da

Monoisotopic Mass

596.29853 Da

IUPAC Name

Traditional Name

(4R)-4-[(1'R,2'R,3R,3aR,4R,4'R,7aS,8'S,12'S,15'S)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadecan]-10'-en-5-yl]pentyl acetate

CAS Registry Number

Not Available

SMILES

C[C@H](CCCOC(C)=O)C1=C(C)C[C@@H]2OC(=O)[C@@]3(C[C@]45[C@@H](OC(C)=O)[C@H]3C(C)=C4C[C@@H]3[C@@H](C[C@H]5C)OC(=O)C3=C)[C@@H]2[C@H]1O

InChI Identifier

InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30+,33-,34-/m1/s1

InChI Key

FPZMKWNKHQRDMW-RSQKRGDPSA-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
Pentanema britannicum	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
Terpene lactone
Sesquiterpenoid
Tetracarboxylic acid or derivatives
Benzofuran
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
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
logP	2.95	ChemAxon
pKa (Strongest Acidic)	14.22	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	155.41 m³·mol⁻¹	ChemAxon
Polarizability	64.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162940737

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate (NP0314577)

MOL for NP0314577 ((4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate)

3D MOL for NP0314577 ((4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate)

3D SDF for NP0314577 ((4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate)

3D-SDF for NP0314577 ((4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate)

PDB for NP0314577 ((4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate)

3D PDB for NP0314577 ((4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate)

SMILES for NP0314577 ((4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate)

INCHI for NP0314577 ((4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate)

Structure for NP0314577 ((4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate)

3D Structure for NP0314577 ((4r)-4-[(1'r,2'r,3r,3ar,4r,4'r,7as,8's,12's,15's)-15'-(acetyloxy)-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxo-3a,4,7,7a-tetrahydro-5'-oxaspiro[1-benzofuran-3,13'-tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecan]-10'-en-5-yl]pentyl acetate)