NP-MRD: Showing NP-Card for (1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (NP0215399)

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Record Information

Version

2.0

Created at

2022-09-05 15:00:21 UTC

Updated at

2022-09-05 15:00:21 UTC

NP-MRD ID

NP0215399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

Description

Hyperpapuanone belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione is found in Hypericum papuanum. (1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione was first documented in 2011 (PMID: 22109273). Based on a literature review very few articles have been published on Hyperpapuanone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217002D          

 30 31  0  0  1  0            999 V2000
   -2.5206   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2701   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0323   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0323    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    0.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.2567    0.0000 C   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 20 26  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          2D

 68 69  0  0  0  0  0  0  0  0999 V2000
   -7.8567    2.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7077    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2010   -3.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -2.3635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0581    3.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    4.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    7.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    5.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    3.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2010   -3.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -2.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481    0.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4984    0.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 48  1  0
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 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
M  END


  Mrv1652309052217002D          

 30 31  0  0  1  0            999 V2000
   -2.5206   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2701   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0323   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0323    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    0.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.2567    0.0000 C   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
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  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0215399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C1=C(O)[C@]2(C)C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O4/c1-15(2)10-11-18-14-25(9)21(28)19(20(27)17(5)6)22(29)26(23(25)30,24(18,7)8)13-12-16(3)4/h10,12,17-18,28H,11,13-14H2,1-9H3/t18-,25+,26+/m1/s1

> <INCHI_KEY>
QEYAXWWVLWAZMW-LROUJFHJSA-N

> <FORMULA>
C26H38O4

> <MOLECULAR_WEIGHT>
414.586

> <EXACT_MASS>
414.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
67.74121020508791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_LOGP>
6.791498686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.792526133370417

> <JCHEM_PKA_STRONGEST_BASIC>
-7.700949069392892

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
123.67829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-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      -4.705  -2.239   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.935  -0.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.705   0.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.395  -0.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.625   0.428   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.085   0.428   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.504  -0.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.927  -1.584   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.927  -3.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.424   0.428   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.178   1.333   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.927   2.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.927   3.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.261   4.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.261   6.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.594   7.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.927   7.060   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.350   1.851   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.439   2.940   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.939   0.428   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.479   0.428   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.249   1.762   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.249  -0.906   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.789  -0.906   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.479  -2.239   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.350  -0.995   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.439  -2.084   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.504   1.851   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.009   3.309   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.954   2.346   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   26                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18   28                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20    8   27                                                  
CONECT   27   26                                                            
CONECT   28   12    6   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₄

Average Mass

414.5860 Da

Monoisotopic Mass

414.27701 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C1=C(O)[C@]2(C)C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C2=O

InChI Identifier

InChI=1S/C26H38O4/c1-15(2)10-11-18-14-25(9)21(28)19(20(27)17(5)6)22(29)26(23(25)30,24(18,7)8)13-12-16(3)4/h10,12,17-18,28H,11,13-14H2,1-9H3/t18-,25+,26+/m1/s1

InChI Key

QEYAXWWVLWAZMW-LROUJFHJSA-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 papuanum	LOTUS Database	35616633

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

Bicyclic monoterpenoid
Cyclohexenone
Vinylogous acid
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00046025

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

101117444

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Biber N, Mows K, Plietker B: The total synthesis of hyperpapuanone, hyperibone L, epi-clusianone and oblongifolin A. Nat Chem. 2011 Oct 16;3(12):938-42. doi: 10.1038/nchem.1170. [PubMed:22109273 ]
LOTUS database [Link]

Showing NP-Card for (1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (NP0215399)

MOL for NP0215399 ((1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D MOL for NP0215399 ((1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D SDF for NP0215399 ((1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D-SDF for NP0215399 ((1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

PDB for NP0215399 ((1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D PDB for NP0215399 ((1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

SMILES for NP0215399 ((1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

INCHI for NP0215399 ((1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

Structure for NP0215399 ((1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D Structure for NP0215399 ((1r,5s,7r)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione)