NP-MRD: Showing NP-Card for (1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione (NP0205561)

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Record Information

Version

2.0

Created at

2022-09-05 01:29:52 UTC

Updated at

2022-09-05 01:29:52 UTC

NP-MRD ID

NP0205561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione

Description

RIOLOZATRIONE 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,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione was first documented in 2013 (PMID: 23678795). Based on a literature review a small amount of articles have been published on RIOLOZATRIONE (PMID: 32266389) (PMID: 28771358) (PMID: 34210132) (PMID: 33557097).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.6560    1.3125   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494    0.7162   -0.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7268   -0.8079   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -1.0566    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.0004    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    1.1093   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -0.2691    0.9154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5954   -0.8407    0.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953   -2.1480   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -1.0102    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -2.0910    1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    0.2090    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    1.2048    0.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0913    1.0666   -0.9159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0221    0.0801   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -0.0112   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    0.7113   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.7016   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    1.6894   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -1.3506    1.8905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5993   -0.7849    3.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -2.0528    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -3.2475    1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    1.7526   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    2.1334   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.5733   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    0.8859    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -1.0875   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -1.3255   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    2.0939   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.0929   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.5772    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -2.0206   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -2.9923    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -2.3893   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -0.0501    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    0.7497    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    2.1835    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    2.0345   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057   -0.8848    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -1.4403   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856   -0.8535   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399    1.1380   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1370    2.1374   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    2.5028   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -1.9972    2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.1754    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -1.5179    3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -0.6874    3.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  4 22  1  0
 22 23  2  0
 22 20  1  0
 20 21  1  0
 20  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
  3  2  1  0
 15  8  1  0
  7  5  1  0
 17 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  1
  6 30  1  0
  6 31  1  0
  3 28  1  0
  3 29  1  0
 20 46  1  1
 21 47  1  0
 21 48  1  0
 21 49  1  0
  7 32  1  1
  9 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  1
 14 39  1  6
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END


  Mrv1652309052203292D          

 23 26  0  0  1  0            999 V2000
    1.1946   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6732    0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    1.9392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6795    2.0825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3974    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    1.2575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1085    2.0825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3940    2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    3.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    2.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6116    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0205561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC2=C(C1)C(=O)[C@@H](C)[C@@H]2[C@@]1(C)C(=O)C[C@H]2[C@@H](C1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-9-6-11-12(7-9)17(22)10(2)15(11)20(5)14(21)8-13-16(18(20)23)19(13,3)4/h9-10,13,15-16H,6-8H2,1-5H3/t9-,10-,13-,15-,16-,20+/m0/s1

> <INCHI_KEY>
NHBBYXIXBPPEDQ-UOTCEEBFSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.425

> <EXACT_MASS>
314.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8272671385064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,6S)-3-[(1S,2S,5S)-2,5-dimethyl-3-oxo-1,2,3,4,5,6-hexahydropentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione

> <JCHEM_LOGP>
3.854053358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.62221408849616

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.51049016594007

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1289332810373764

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
88.6048

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6S)-3-[(1S,2S,5S)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-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       2.230  -1.529   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.016  -0.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.123   1.066   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.448   2.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.923   2.236   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.656   0.719   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.248   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.268   3.887   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.742   5.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.268   2.347   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.065   1.577   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.602   1.577   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.936   2.347   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.936   3.887   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.602   4.657   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.602   6.197   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.270   3.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.531   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.531   2.234   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.356   4.690   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.142   6.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.716   3.967   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.100   4.642   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   20                                                  
CONECT    8    7    9   10   15                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15                                                            
CONECT   17   14   13   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    7   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    4   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₃

Average Mass

314.4250 Da

Monoisotopic Mass

314.18819 Da

IUPAC Name

(1R,3S,6S)-3-[(1S,2S,5S)-2,5-dimethyl-3-oxo-1,2,3,4,5,6-hexahydropentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione

Traditional Name

(1R,3S,6S)-3-[(1S,2S,5S)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1CC2=C(C1)C(=O)[C@@H](C)[C@@H]2[C@@]1(C)C(=O)C[C@H]2[C@@H](C1=O)C2(C)C

InChI Identifier

InChI=1S/C20H26O3/c1-9-6-11-12(7-9)17(22)10(2)15(11)20(5)14(21)8-13-16(18(20)23)19(13,3)4/h9-10,13,15-16H,6-8H2,1-5H3/t9-,10-,13-,15-,16-,20+/m0/s1

InChI Key

NHBBYXIXBPPEDQ-UOTCEEBFSA-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

Carane monoterpenoid
Cyclic ketone
Ketone
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
logP	3.85	ChemAxon
pKa (Strongest Acidic)	18.51	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.6 m³·mol⁻¹	ChemAxon
Polarizability	34.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

4572625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5458721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Castro-Rios R, Melchor-Martinez EM, Solis-Cruz GY, Rivas-Galindo VM, Silva-Mares DA, Cavazos-Rocha NC: HPLC Method Validation for Jatropha dioica Extracts Analysis. J Chromatogr Sci. 2020 Apr 25;58(5):445-453. doi: 10.1093/chromsci/bmaa004. [PubMed:32266389 ]
Melchor-Martinez EM, Silva-Mares DA, Torres-Lopez E, Waksman-Minsky N, Pauli GF, Chen SN, Niemitz M, Sanchez-Castellanos M, Toscano A, Cuevas G, Rivas-Galindo VM: Stereochemistry of a Second Riolozane and Other Diterpenoids from Jatropha dioica. J Nat Prod. 2017 Aug 25;80(8):2252-2262. doi: 10.1021/acs.jnatprod.7b00193. Epub 2017 Aug 3. [PubMed:28771358 ]
Tamez-Fernandez JF, Soto-Suarez FM, Estrada-Chavarria YD, Quijano-Quinones RF, Toscano RA, Cuetara-Guadarrama F, Duarte-Alaniz V, Ibarra-Rivera TR, Quiroz-Garcia B, Martinez-Otero D, Ramirez-Gualito K, Barquera-Lozada JE, Rivas-Galindo VM, Cuevas G: Effect of the n(O) --> pi*(C horizontal lineO) Interaction on the Conformational Preference of 1,3-Diketones: A Case Study of Riolozatrione Derivatives. J Org Chem. 2021 Jul 16;86(14):9540-9551. doi: 10.1021/acs.joc.1c00847. Epub 2021 Jul 2. [PubMed:34210132 ]
Rivero-Segura NA, Gomez-Verjan JC: In Silico Screening of Natural Products Isolated from Mexican Herbal Medicines against COVID-19. Biomolecules. 2021 Feb 4;11(2):216. doi: 10.3390/biom11020216. [PubMed:33557097 ]
Silva-Mares D, Torres-Lopez E, Rivas-Estilla AM, Cordero-Perez P, Waksman-Minsky N, Rivas-Galindo VM: Plants from northeast Mexico with anti-HSV activity. Nat Prod Commun. 2013 Mar;8(3):297-8. [PubMed:23678795 ]
LOTUS database [Link]

Showing NP-Card for (1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione (NP0205561)

MOL for NP0205561 ((1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione)

3D MOL for NP0205561 ((1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione)

3D SDF for NP0205561 ((1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione)

3D-SDF for NP0205561 ((1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione)

PDB for NP0205561 ((1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione)

3D PDB for NP0205561 ((1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione)

SMILES for NP0205561 ((1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione)

INCHI for NP0205561 ((1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione)

Structure for NP0205561 ((1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione)

3D Structure for NP0205561 ((1r,3s,6s)-3-[(1s,2s,5s)-2,5-dimethyl-3-oxo-2,4,5,6-tetrahydro-1h-pentalen-1-yl]-3,7,7-trimethylbicyclo[4.1.0]heptane-2,4-dione)