NP-MRD: Showing NP-Card for {2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid (NP0206620)

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Record Information

Version

1.0

Created at

2022-09-05 02:55:55 UTC

Updated at

2022-09-05 02:55:55 UTC

NP-MRD ID

NP0206620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid

Description

2-{2,12-Dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]Heptadeca-7,14-dien-10-yl}acetic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 2-{2,12-Dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]Heptadeca-7,14-dien-10-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517272D          

 44 46  0  0  0  0            999 V2000
    0.8361   -1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171517272D          

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    1.7607   -2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -3.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -6.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -6.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -5.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -4.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -3.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    3.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    3.9654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    3.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    0.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
  5 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C(C)=CC=CC(C)=CC1=COC(C)=N1)C1CC(O)C2(C)OC2C=CC(C)C(O)CC(CC(O)=O)CC=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)

> <INCHI_KEY>
PXJPQCKYDGVLKQ-UHFFFAOYSA-N

> <FORMULA>
C34H47NO9

> <MOLECULAR_WEIGHT>
613.748

> <EXACT_MASS>
613.325082097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.12999421122097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.430385366666665

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.693261431084405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.166171293503537

> <JCHEM_PKA_STRONGEST_BASIC>
0.5948588487087311

> <JCHEM_POLAR_SURFACE_AREA>
162.85

> <JCHEM_REFRACTIVITY>
169.1580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.561  -2.513   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.097  -2.403   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.960  -3.679   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.496  -3.569   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.287  -5.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.751  -5.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.077  -6.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.459  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.132  -8.053   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.668  -8.163   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.341  -9.548   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.616 -10.907   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.684 -12.016   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.069 -11.343   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.428 -12.068   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.857  -9.818   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.269  -9.329   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.150  -6.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.770  -1.018   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.907   0.257   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.371   0.148   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.698  -1.237   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.508   1.423   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.768   0.560   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.355   2.699   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.181   2.808   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.717   2.918   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.390   4.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.926   4.413   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.789   3.137   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.599   5.798   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.736   7.073   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.135   5.907   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.998   4.632   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.535   4.741   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.208   6.127   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.345   7.402   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.744   6.236   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.325   3.247   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.188   1.971   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.515   0.586   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.979   0.476   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.116   1.752   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.306  -0.909   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11                                                       
CONECT   17    9                                                            
CONECT   18    5                                                            
CONECT   19    2   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   23   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   19                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
2-{2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetate	Generator

Chemical Formula

C₃₄H₄₇NO₉

Average Mass

613.7480 Da

Monoisotopic Mass

613.32508 Da

IUPAC Name

2-{2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid

Traditional Name

{2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)C(C)=CC=CC(C)=CC1=COC(C)=N1)C1CC(O)C2(C)OC2C=CC(C)C(O)CC(CC(O)=O)CC=CC(=O)O1

InChI Identifier

InChI=1S/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)

InChI Key

PXJPQCKYDGVLKQ-UHFFFAOYSA-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
Bicyclic monoterpenoid
Monoterpenoid
2,4-disubstituted 1,3-oxazole
Dicarboxylic acid or derivatives
Azole
Heteroaromatic compound
Oxazole
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Alcohol
Carbonyl group
Organonitrogen 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	3.82	ALOGPS
logP	3.43	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.85 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.16 m³·mol⁻¹	ChemAxon
Polarizability	66.13 Å³	ChemAxon
Number of Rings	3	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

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73238048

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References

General References

LOTUS database [Link]

Showing NP-Card for {2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid (NP0206620)

MOL for NP0206620 ({2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid)

3D MOL for NP0206620 ({2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid)

3D SDF for NP0206620 ({2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid)

3D-SDF for NP0206620 ({2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid)

PDB for NP0206620 ({2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid)

3D PDB for NP0206620 ({2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid)

SMILES for NP0206620 ({2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid)

INCHI for NP0206620 ({2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid)

Structure for NP0206620 ({2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid)

3D Structure for NP0206620 ({2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl}acetic acid)