NP-MRD: Showing NP-Card for 7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate (NP0233540)

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Record Information

Version

2.0

Created at

2022-09-06 15:10:49 UTC

Updated at

2022-09-06 15:10:49 UTC

NP-MRD ID

NP0233540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate

Description

Enukokurin belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. 7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate is found in Euphorbia lateriflora. Based on a literature review very few articles have been published on Enukokurin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217102D          

 44 46  0  0  0  0            999 V2000
    4.1089   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    0.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8921   -2.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 39 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062217102D          

 44 46  0  0  0  0            999 V2000
    4.1089   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0575    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -2.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167   -2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393   -2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -3.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -2.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -3.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -0.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1C(C)CC2(O)C1C(OC(=O)C1=CC=CC=C1)C(=C)C(OC(=O)C(C)C)C(O)C(=O)C(C)(C)\C=C/C(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O10/c1-9-23(35)42-26-20(5)17-34(41)24(26)27(43-32(40)22-13-11-10-12-14-22)21(6)28(44-31(39)18(2)3)25(36)30(38)33(7,8)16-15-19(4)29(34)37/h10-16,18-20,24-28,36,41H,6,9,17H2,1-5,7-8H3/b16-15-

> <INCHI_KEY>
MDIRGKGFBPGERR-NXVVXOECSA-N

> <FORMULA>
C34H44O10

> <MOLECULAR_WEIGHT>
612.716

> <EXACT_MASS>
612.293447617

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.639168522053325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-4-yl benzoate

> <JCHEM_LOGP>
5.762921985000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.801824962594758

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.139937402965888

> <JCHEM_PKA_STRONGEST_BASIC>
-3.828529087462976

> <JCHEM_POLAR_SURFACE_AREA>
153.5

> <JCHEM_REFRACTIVITY>
160.83639999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1H,2H,3H,3aH,4H,6H,7H,12H-cyclopenta[12]annulen-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.670  -3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.358  -2.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.509  -1.081   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.197   0.427   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.347   1.451   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.809   0.967   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.036   2.959   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.186   3.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.574   3.444   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.971  -1.565   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.121  -0.541   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.282  -3.073   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.744  -3.557   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.132  -4.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.671  -4.052   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.340  -5.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.443  -5.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.293  -6.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.831  -6.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.681  -7.169   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.520  -4.637   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.052  -4.485   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.058  -4.152   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.210  -5.685   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.720  -4.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.581  -3.878   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.073  -4.189   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.216  -2.475   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.453  -1.137   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.913  -1.128   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.136  -2.457   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.151   0.210   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.389   0.219   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.746  -2.644   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.897  -1.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.585  -0.112   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.123   0.372   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.973  -0.652   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.812   1.880   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.350   2.364   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.038   3.873   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.188   4.896   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.650   4.412   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.962   2.904   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   34                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   28   23   35                                                  
CONECT   35   34    2   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₁₀

Average Mass

612.7160 Da

Monoisotopic Mass

612.29345 Da

IUPAC Name

7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-4-yl benzoate

Traditional Name

7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1H,2H,3H,3aH,4H,6H,7H,12H-cyclopenta[12]annulen-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C(C)CC2(O)C1C(OC(=O)C1=CC=CC=C1)C(=C)C(OC(=O)C(C)C)C(O)C(=O)C(C)(C)\C=C/C(C)C2=O

InChI Identifier

InChI=1S/C34H44O10/c1-9-23(35)42-26-20(5)17-34(41)24(26)27(43-32(40)22-13-11-10-12-14-22)21(6)28(44-31(39)18(2)3)25(36)30(38)33(7,8)16-15-19(4)29(34)37/h10-16,18-20,24-28,36,41H,6,9,17H2,1-5,7-8H3/b16-15-

InChI Key

MDIRGKGFBPGERR-NXVVXOECSA-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
Euphorbia lateriflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.76	ChemAxon
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	153.5 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	160.84 m³·mol⁻¹	ChemAxon
Polarizability	63.64 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

4751425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5926821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate (NP0233540)

MOL for NP0233540 (7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate)

3D MOL for NP0233540 (7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate)

3D SDF for NP0233540 (7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate)

3D-SDF for NP0233540 (7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate)

PDB for NP0233540 (7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate)

3D PDB for NP0233540 (7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate)

SMILES for NP0233540 (7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate)

INCHI for NP0233540 (7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate)

Structure for NP0233540 (7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate)

3D Structure for NP0233540 (7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-8,13-dioxo-3-(propanoyloxy)-1h,2h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-4-yl benzoate)