NP-MRD: Showing NP-Card for 4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (NP0147072)

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Record Information

Version

2.0

Created at

2022-09-02 02:36:09 UTC

Updated at

2022-09-02 02:36:09 UTC

NP-MRD ID

NP0147072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

Description

4-Hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]Non-3-ene-2,9-dione belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. 4-Hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]Non-3-ene-2,9-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506192D          

 45 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004241506192D          

 45 47  0  0  0  0            999 V2000
   -2.4120    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  2  0  0  0  0
 21 44  1  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(O)=C(C(=O)C3=CC(O)=C(O)C=C3O)C(=O)C1(CC=C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O7/c1-22(2)11-10-16-36(9)26(13-12-23(3)4)21-37(17-14-24(5)6)33(43)31(32(42)27-19-29(40)30(41)20-28(27)39)34(44)38(36,35(37)45)18-15-25(7)8/h11-12,14-15,19-20,26,39-41,43H,10,13,16-18,21H2,1-9H3

> <INCHI_KEY>
FERVNTMHOSAJOS-UHFFFAOYSA-N

> <FORMULA>
C38H50O7

> <MOLECULAR_WEIGHT>
618.811

> <EXACT_MASS>
618.35565395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.77247343455383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
9.586754006999998

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.663652715110352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2052189815391428

> <JCHEM_PKA_STRONGEST_BASIC>
-6.256356487940686

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
183.68980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.502   2.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.281   3.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.858   2.546   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.636   3.483   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.787   2.894   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.988   1.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.539   1.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.398  -0.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.142  -0.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.912  -1.389   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.142  -2.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.912  -4.056   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.398  -2.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.988  -1.478   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.410  -2.068   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.410  -3.608   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.077  -4.378   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.077  -5.918   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.257  -6.688   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.410  -6.688   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.833  -1.478   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.423  -0.055   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.963  -0.055   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.733   1.278   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.733  -1.389   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.963  -2.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.733  -4.056   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.963  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.273  -4.056   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.043  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.043  -2.723   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.273  -1.389   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.043  -0.055   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.833   1.367   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.922   2.456   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.410   1.957   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.410   3.497   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.744   4.267   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.744   5.807   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.078   6.577   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.410   6.577   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.907  -0.055   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.662   0.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.922  -2.567   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.482   4.662   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   36                                             
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   21   42                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   22   44                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32                                                            
CONECT   34   22   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    6   37   42                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   15   43                                                  
CONECT   43   42                                                            
CONECT   44   21                                                            
CONECT   45    2                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₇

Average Mass

618.8110 Da

Monoisotopic Mass

618.35565 Da

IUPAC Name

4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(O)=C(C(=O)C3=CC(O)=C(O)C=C3O)C(=O)C1(CC=C(C)C)C2=O

InChI Identifier

InChI=1S/C38H50O7/c1-22(2)11-10-16-36(9)26(13-12-23(3)4)21-37(17-14-24(5)6)33(43)31(32(42)27-19-29(40)30(41)20-28(27)39)34(44)38(36,35(37)45)18-15-25(7)8/h11-12,14-15,19-20,26,39-41,43H,10,13,16-18,21H2,1-9H3

InChI Key

FERVNTMHOSAJOS-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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Hydroxyquinol derivative
Benzoyl
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Polyol
Enol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.95	ALOGPS
logP	9.59	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	183.69 m³·mol⁻¹	ChemAxon
Polarizability	69.77 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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (NP0147072)

MOL for NP0147072 (4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D MOL for NP0147072 (4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D SDF for NP0147072 (4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D-SDF for NP0147072 (4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

PDB for NP0147072 (4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D PDB for NP0147072 (4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

SMILES for NP0147072 (4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

INCHI for NP0147072 (4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

Structure for NP0147072 (4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D Structure for NP0147072 (4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-3-(2,4,5-trihydroxybenzoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)