NP-MRD: Showing NP-Card for 12beta-hydroxyhortiolide E (NP0041235)

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Record Information

Version

2.0

Created at

2021-06-20 23:11:59 UTC

Updated at

2021-06-30 00:15:38 UTC

NP-MRD ID

NP0041235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12beta-hydroxyhortiolide E

Provided By

JEOL Database JEOL Logo

Description

(3R,3aR,1'S)-2-Methylene-3aalpha,5,5,7a'alpha-tetramethyl-6,3'-dioxo-1'alpha-(3-furyl)-7'beta-hydroxy-3a,4,5,6,1',3',7',7a'-octahydrospiro[benzofuran-3(2H),5'(6'H)-cyclopenta[c]pyran]-4alpha-acetic acid methyl ester belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 12beta-hydroxyhortiolide E is found in Hortia oreadica. 12beta-hydroxyhortiolide E was first documented in 2012 (Severino, V. G. P. et al.). Based on a literature review very few articles have been published on (3R,3aR,1'S)-2-Methylene-3aalpha,5,5,7a'alpha-tetramethyl-6,3'-dioxo-1'alpha-(3-furyl)-7'beta-hydroxy-3a,4,5,6,1',3',7',7a'-octahydrospiro[benzofuran-3(2H),5'(6'H)-cyclopenta[c]pyran]-4alpha-acetic acid methyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101123D          

 65 69  0  0  0  0            999 V2000
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   -1.1350    1.1094   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101123D          

 65 69  0  0  0  0            999 V2000
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    1.3964   -0.2356   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1123   -2.6560    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -2.6069   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0560   -0.4910    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0133    0.9588    4.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.8313    5.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -1.2656   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8333    1.8528   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    3.0644    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2056    3.9864   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    5.1461   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    5.1598   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    2.3549   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    3.5698    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    7.2651    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 35  2  0  0  0  0
 23 21  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 35 34  1  0  0  0  0
 17 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8 11  1  0  0  0  0
 34 33  1  0  0  0  0
  6  7  2  0  0  0  0
 33 32  2  0  0  0  0
 17 18  1  6  0  0  0
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  8  9  1  1  0  0  0
 25 23  1  0  0  0  0
  8 10  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  2  3  0  0  0
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 22 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2(C(OC3=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])=C([H])[H])C2=C([H])C(=O)O[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O8/c1-14-27(26(5)16(9-21(30)32-6)24(2,3)18(28)11-20(26)34-14)12-19(29)25(4)17(27)10-22(31)35-23(25)15-7-8-33-13-15/h7-8,10-11,13,16,19,23,29H,1,9,12H2,2-6H3/t16-,19-,23+,25+,26+,27-/m1/s1

> <INCHI_KEY>
AODYSYKOHYKFBI-PWTSMHGCSA-N

> <FORMULA>
C27H30O8

> <MOLECULAR_WEIGHT>
482.529

> <EXACT_MASS>
482.194067926

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.40014758142397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1'R,3R,3aR,4S,7'R,7'aS)-1'-(furan-3-yl)-7'-hydroxy-3a,5,5,7'a-tetramethyl-2-methylidene-3',6-dioxo-3',3a,4,5,6,6',7',7'a-octahydro-1'H,2H-spiro[1-benzofuran-3,5'-cyclopenta[c]pyran]-4-yl]acetate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
2.3496489560000007

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.508955925053687

> <JCHEM_PKA_STRONGEST_BASIC>
-2.88684705395952

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000001

> <JCHEM_REFRACTIVITY>
126.22769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'R,3R,3aR,4S,7'R,7'aS)-1'-(furan-3-yl)-7'-hydroxy-3a,5,5,7'a-tetramethyl-2-methylidene-3',6-dioxo-6',7'-dihydro-1'H,4H-spiro[1-benzofuran-3,5'-cyclopenta[c]pyran]-4-ylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0
 31 35  2  0
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 17  4  1  0
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 33 32  2  0
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 13 14  2  0
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 25 26  2  0
 15 16  1  0
 27 28  2  0
  8  9  1  1
 25 23  1  0
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  2  1  2  3
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  1 37  1  0
 22 57  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.212   2.007  -3.969  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.135   1.109  -2.980  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.416  -0.225  -3.228  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.911  -0.986  -2.191  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.235  -2.267  -2.039  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.681  -3.050  -0.925  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.869  -4.268  -0.948  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.109  -2.361   0.207  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.535  -2.884   1.519  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.542  -2.930   0.173  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.014  -0.769   0.156  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.062  -0.059   1.055  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.724  -0.073   2.533  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.404  -0.177   2.998  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.863   0.082   3.264  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.649   0.111   4.676  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.005  -0.160  -1.301  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.396  -0.236  -1.965  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.704   1.274  -1.515  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.028   1.487  -0.703  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.728   2.568   0.340  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.104   1.992   1.474  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.770   3.531  -0.375  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.562   4.507  -1.275  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.052   2.575  -1.239  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.287   2.942  -1.617  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.867   4.245  -1.229  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.876   4.660  -1.784  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.226   4.945  -0.264  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.225   4.277   0.549  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.423   5.268   1.475  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.571   6.675   1.291  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.221   7.152   2.404  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.480   6.140   3.268  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.986   5.008   2.709  0.00  0.00           C+0
HETATM   36  H   UNK     0      -0.968   3.054  -3.831  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.520   1.700  -4.964  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.885  -2.786  -2.732  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.612  -3.978   1.526  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.056  -2.618   2.400  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.551  -2.495   1.647  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.530  -4.027   0.139  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.112  -2.656   1.066  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.106  -2.607  -0.702  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.969  -0.554   0.585  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.148   0.998   0.786  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.056  -0.491   0.911  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.620   0.235   5.163  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.013   0.959   4.949  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.208  -0.831   5.016  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.698  -1.266  -2.172  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.423   0.263  -2.941  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.174   0.218  -1.343  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.412   0.574  -0.243  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.833   1.853  -1.355  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.644   3.064   0.678  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.732   1.389   1.920  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.206   3.986  -1.991  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.221   5.146  -0.678  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.900   5.160  -1.855  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.919   2.355  -2.269  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.785   3.570   1.178  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.237   7.265   0.448  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.549   8.133   2.719  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.109   4.108   3.298  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2   19    3    1                                                  
CONECT    3    2    4                                                       
CONECT    4   17    3    5                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6   11    9   10                                             
CONECT    9    8   39   40   41                                             
CONECT   10    8   42   43   44                                             
CONECT   11   17    8   12   45                                             
CONECT   12   11   13   46   47                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   48   49   50                                             
CONECT   17    4   19   11   18                                             
CONECT   18   17   51   52   53                                             
CONECT   19   20   25   17    2                                             
CONECT   20   21   19   54   55                                             
CONECT   21   23   20   22   56                                             
CONECT   22   21   57                                                       
CONECT   23   21   30   24   25                                             
CONECT   24   23   58   59   60                                             
CONECT   25   19   26   23                                                  
CONECT   26   25   27   61                                                  
CONECT   27   28   26   29                                                  
CONECT   28   27                                                            
CONECT   29   30   27                                                       
CONECT   30   29   31   23   62                                             
CONECT   31   35   32   30                                                  
CONECT   32   33   31   63                                                  
CONECT   33   34   32   64                                                  
CONECT   34   35   33                                                       
CONECT   35   31   34   65                                                  
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   30                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  3
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  1 36  1  0
  1 37  1  0
 22 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3R,3AR,1's)-2-methylene-3aalpha,5,5,7a'alpha-tetramethyl-6,3'-dioxo-1'a-(3-furyl)-7'b-hydroxy-3a,4,5,6,1',3',7',7a'-octahydrospiro[benzofuran-3(2H),5'(6'H)-cyclopenta[c]pyran]-4a-acetate methyl ester	Generator
(3R,3AR,1's)-2-methylene-3aalpha,5,5,7a'alpha-tetramethyl-6,3'-dioxo-1'a-(3-furyl)-7'b-hydroxy-3a,4,5,6,1',3',7',7a'-octahydrospiro[benzofuran-3(2H),5'(6'H)-cyclopenta[c]pyran]-4a-acetic acid methyl ester	Generator
(3R,3AR,1's)-2-methylene-3aalpha,5,5,7a'alpha-tetramethyl-6,3'-dioxo-1'alpha-(3-furyl)-7'beta-hydroxy-3a,4,5,6,1',3',7',7a'-octahydrospiro[benzofuran-3(2H),5'(6'H)-cyclopenta[c]pyran]-4alpha-acetate methyl ester	Generator
(3R,3AR,1's)-2-methylene-3aalpha,5,5,7a'alpha-tetramethyl-6,3'-dioxo-1'α-(3-furyl)-7'β-hydroxy-3a,4,5,6,1',3',7',7a'-octahydrospiro[benzofuran-3(2H),5'(6'H)-cyclopenta[c]pyran]-4α-acetate methyl ester	Generator
(3R,3AR,1's)-2-methylene-3aalpha,5,5,7a'alpha-tetramethyl-6,3'-dioxo-1'α-(3-furyl)-7'β-hydroxy-3a,4,5,6,1',3',7',7a'-octahydrospiro[benzofuran-3(2H),5'(6'H)-cyclopenta[c]pyran]-4α-acetic acid methyl ester	Generator

Chemical Formula

C₂₇H₃₀O₈

Average Mass

482.5290 Da

Monoisotopic Mass

482.19407 Da

IUPAC Name

methyl 2-[(1'R,3R,3aR,4S,7'R,7'aS)-1'-(furan-3-yl)-7'-hydroxy-3a,5,5,7'a-tetramethyl-2-methylidene-3',6-dioxo-3',3a,4,5,6,6',7',7'a-octahydro-1'H,2H-spiro[1-benzofuran-3,5'-cyclopenta[c]pyran]-4-yl]acetate

Traditional Name

methyl (1'R,3R,3aR,4S,7'R,7'aS)-1'-(furan-3-yl)-7'-hydroxy-3a,5,5,7'a-tetramethyl-2-methylidene-3',6-dioxo-6',7'-dihydro-1'H,4H-spiro[1-benzofuran-3,5'-cyclopenta[c]pyran]-4-ylacetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2(C(OC3=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])=C([H])[H])C2=C([H])C(=O)O[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C27H30O8/c1-14-27(26(5)16(9-21(30)32-6)24(2,3)18(28)11-20(26)34-14)12-19(29)25(4)17(27)10-22(31)35-23(25)15-7-8-33-13-15/h7-8,10-11,13,16,19,23,29H,1,9,12H2,2-6H3/t16-,19-,23+,25+,26+,27-/m1/s1

InChI Key

AODYSYKOHYKFBI-PWTSMHGCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hortia oreadica	JEOL database	Severino, V. G. P. et al, Phytochem. 76, 52 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Cyclohexenone
Dihydropyranone
Dicarboxylic acid or derivatives
Pyran
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Lactone
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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	3.63	ALOGPS
logP	2.35	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.23 m³·mol⁻¹	ChemAxon
Polarizability	49.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

101574534

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Severino, V. G. P. et al. (2012). Severino, V. G. P. et al, Phytochem. 76, 52 (2012). Phytochem..

Showing NP-Card for 12beta-hydroxyhortiolide E (NP0041235)

MOL for NP0041235 (12beta-hydroxyhortiolide E)

3D MOL for NP0041235 (12beta-hydroxyhortiolide E)

3D SDF for NP0041235 (12beta-hydroxyhortiolide E)

3D-SDF for NP0041235 (12beta-hydroxyhortiolide E)

PDB for NP0041235 (12beta-hydroxyhortiolide E)

3D PDB for NP0041235 (12beta-hydroxyhortiolide E)

SMILES for NP0041235 (12beta-hydroxyhortiolide E)

INCHI for NP0041235 (12beta-hydroxyhortiolide E)

Structure for NP0041235 (12beta-hydroxyhortiolide E)

3D Structure for NP0041235 (12beta-hydroxyhortiolide E)