NP-MRD: Showing NP-Card for 4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione (NP0322238)

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Record Information

Version

2.0

Created at

2022-09-12 00:54:04 UTC

Updated at

2022-09-12 00:54:04 UTC

NP-MRD ID

NP0322238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione

Description

4-(2-Hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]Dodec-2(6)-ene-7,12-dione belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. 4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione is found in Hypericum perforatum. 4-(2-Hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]Dodec-2(6)-ene-7,12-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522052D          

 41 43  0  0  0  0            999 V2000
    0.2142   -2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1004   -1.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1548   -0.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3473    0.9935    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8 10  1  0  0  0  0
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  7 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161522052D          

 41 43  0  0  0  0            999 V2000
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    1.0190   -2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -1.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -0.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723    1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689    1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    0.5278    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 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
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 19 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0322238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)C12C(=O)C3=C(OC(C3)C(C)(C)O)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O5/c1-12-25(8)29(37)36-30(38)27-20-28(33(9,10)40)41-31(27)35(32(36)39,19-17-24(6)7)21-26(16-15-23(4)5)34(36,11)18-13-14-22(2)3/h14-15,17,25-26,28,40H,12-13,16,18-21H2,1-11H3

> <INCHI_KEY>
XVCBTZARYCTEAR-UHFFFAOYSA-N

> <FORMULA>
C36H54O5

> <MOLECULAR_WEIGHT>
566.823

> <EXACT_MASS>
566.397124839

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.20298461472773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
8.601892883333331

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.74400791102392

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.297373996651434

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1061279346113544

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
170.12100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.400  -5.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.902  -4.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.360  -3.193   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.862  -2.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.315  -2.062   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.187  -2.401   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.772  -0.591   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.306  -0.451   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.022  -1.814   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.291   0.732   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.151   2.266   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.567   2.873   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.581   1.715   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.793   0.392   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.115   1.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.975   3.388   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.255   0.321   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.649   1.995   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.968   3.251   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.425   4.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.381   5.853   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.878   5.514   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.166   6.646   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.421   4.044   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.434   3.111   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.449   1.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.022   2.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.361   3.887   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.831   4.345   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.170   5.847   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.963   3.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.589   0.394   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.951   0.355   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.317  -0.851   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.848  -0.689   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.754  -1.935   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.286  -1.773   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.192  -3.018   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.911  -0.366   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.890   1.479   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.431   0.985   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   32   40                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   11   20   25   40                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26    7   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   19    7   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄O₅

Average Mass

566.8230 Da

Monoisotopic Mass

566.39712 Da

IUPAC Name

4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione

Traditional Name

4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)C12C(=O)C3=C(OC(C3)C(C)(C)O)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O

InChI Identifier

InChI=1S/C36H54O5/c1-12-25(8)29(37)36-30(38)27-20-28(33(9,10)40)41-31(27)35(32(36)39,19-17-24(6)7)21-26(16-15-23(4)5)34(36,11)18-13-14-22(2)3/h14-15,17,25-26,28,40H,12-13,16,18-21H2,1-11H3

InChI Key

XVCBTZARYCTEAR-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

Species Name	Source	Reference
Hypericum perforatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Cyclohexenone
Vinylogous ester
Tertiary alcohol
Dihydrofuran
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	6.22	ALOGPS
logP	8.6	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	170.12 m³·mol⁻¹	ChemAxon
Polarizability	67.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione (NP0322238)

MOL for NP0322238 (4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione)

3D MOL for NP0322238 (4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione)

3D SDF for NP0322238 (4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione)

3D-SDF for NP0322238 (4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione)

PDB for NP0322238 (4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione)

3D PDB for NP0322238 (4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione)

SMILES for NP0322238 (4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione)

INCHI for NP0322238 (4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione)

Structure for NP0322238 (4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione)

3D Structure for NP0322238 (4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]dodec-2(6)-ene-7,12-dione)