NP-MRD: Showing NP-Card for (1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione (NP0207455)

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Record Information

Version

2.0

Created at

2022-09-05 04:04:35 UTC

Updated at

2022-09-05 04:04:35 UTC

NP-MRD ID

NP0207455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione

Description

(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]Henicos-14-ene-6,19-dione belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on (1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]Henicos-14-ene-6,19-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206042D          

 44 48  0  0  1  0            999 V2000
    6.0047    7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085    7.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4870    6.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3616    5.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    4.1149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052206042D          

 44 48  0  0  1  0            999 V2000
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    7.0497    6.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    6.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655    4.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616    5.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    4.1149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2104    3.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    3.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0401    3.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    2.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8889    2.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301    1.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5674    1.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339    1.5624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1195    2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    1.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751    0.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6124    0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908   -1.2222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5320   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -1.0366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2458   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -0.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8793   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205   -1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -2.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    0.9126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5932    1.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    1.7016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7185    2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    3.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224    2.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712    8.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301    9.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    9.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   10.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   11.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266    9.7396    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 12 37  1  0  0  0  0
  2 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@@H](O)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H45NO9/c1-18(12-24-17-40-22(5)35-24)8-7-9-20(3)31(38)21(4)26-16-28(36)34(6)29(44-34)11-10-19(2)25-13-23(15-30(37)41-25)14-27-32(42-27)33(39)43-26/h7-12,17,19,21,23,25-29,31-32,36,38H,13-16H2,1-6H3/b8-7+,11-10+,18-12+,20-9+/t19-,21+,23+,25-,26+,27+,28+,29-,31+,32-,34-/m1/s1

> <INCHI_KEY>
NOEAMSXJEJBZJF-JRWAMMDVSA-N

> <FORMULA>
C34H45NO9

> <MOLECULAR_WEIGHT>
611.732

> <EXACT_MASS>
611.309432033

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.01776362129323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0^{3,5}.0^{11,13}]henicos-14-ene-6,19-dione

> <JCHEM_LOGP>
3.0794337129999994

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.408754040586285

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.693278179284363

> <JCHEM_PKA_STRONGEST_BASIC>
0.579581270562501

> <JCHEM_POLAR_SURFACE_AREA>
144.15000000000003

> <JCHEM_REFRACTIVITY>
163.9161

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0^{3,5}.0^{11,13}]henicos-14-ene-6,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.209  14.698   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.709  14.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.159  12.879   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.109  11.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.559  10.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.509   9.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.008   9.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.959   7.681   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.460   7.335   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.909   6.555   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.408   6.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.359   5.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.859   4.736   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.309   3.263   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.259   2.137   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.810   2.916   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.156   4.417   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.310   2.570   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.260   1.444   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.210   0.317   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.660  -1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.610  -2.281   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.060  -3.754   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.109  -1.935   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.659  -0.462   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.158  -0.116   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.108  -1.242   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.558  -2.715   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.508  -3.841   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.059  -3.061   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.708   1.357   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.208   1.704   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.707   2.050   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.758   3.176   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.808   4.303   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.358   5.775   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.308   3.956   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.760  15.478   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.309  16.951   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.853  17.452   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.880  18.992   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.353  19.442   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.855  20.898   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      14.236  18.181   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   16   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   24                                                       
CONECT   31   26   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   34                                                       
CONECT   34   33   32   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   12                                                       
CONECT   38    2   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₅NO₉

Average Mass

611.7320 Da

Monoisotopic Mass

611.30943 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]([C@@H](O)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1

InChI Identifier

InChI=1S/C34H45NO9/c1-18(12-24-17-40-22(5)35-24)8-7-9-20(3)31(38)21(4)26-16-28(36)34(6)29(44-34)11-10-19(2)25-13-23(15-30(37)41-25)14-27-32(42-27)33(39)43-26/h7-12,17,19,21,23,25-29,31-32,36,38H,13-16H2,1-6H3/b8-7+,11-10+,18-12+,20-9+/t19-,21+,23+,25-,26+,27+,28+,29-,31+,32-,34-/m1/s1

InChI Key

NOEAMSXJEJBZJF-JRWAMMDVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Macrolide
Aromatic monoterpenoid
Monoterpenoid
Delta valerolactone
Delta_valerolactone
2,4-disubstituted 1,3-oxazole
Dicarboxylic acid or derivatives
Oxane
Azole
Heteroaromatic compound
Oxazole
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Ether
Oxirane
Azacycle
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organic nitrogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
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	3.08	ChemAxon
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.92 m³·mol⁻¹	ChemAxon
Polarizability	67.02 Å³	ChemAxon
Number of Rings	5	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

10405027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23259243

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione (NP0207455)

MOL for NP0207455 ((1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione)

3D MOL for NP0207455 ((1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione)

3D SDF for NP0207455 ((1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione)

3D-SDF for NP0207455 ((1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione)

PDB for NP0207455 ((1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione)

3D PDB for NP0207455 ((1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione)

SMILES for NP0207455 ((1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione)

INCHI for NP0207455 ((1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione)

Structure for NP0207455 ((1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione)

3D Structure for NP0207455 ((1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0³,⁵.0¹¹,¹³]henicos-14-ene-6,19-dione)