NP-MRD: Showing NP-Card for Trijuganone C (NP0139052)

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Record Information

Version

1.0

Created at

2022-06-29 19:37:25 UTC

Updated at

2022-06-29 19:37:25 UTC

NP-MRD ID

NP0139052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trijuganone C

Description

Trijuganone C belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones. Trijuganone C is found in Salvia miltiorrhiza and Salvia trijuga. Trijuganone C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    5.6501    1.9570    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.7876    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.8059   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.9202   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.4822   -0.1927 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2093   -1.1587   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -1.3986    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.5731    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.2951    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -0.1746    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -0.2645   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -0.1546   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.0376   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    0.1249   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.0163    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    0.1016    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    0.0044    2.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    0.3011    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    0.3798    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    0.4061    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    0.3253   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    0.4565   -1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460    0.9755   -1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    0.6084   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9390   -0.6323    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.4293   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    2.7144    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    1.6903    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -0.4200   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -1.7189   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -1.9098   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287   -0.9983    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -2.4121    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -1.6993    2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.4690    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.0612    3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    0.4911    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.2196   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    0.1239   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    2.0970   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382    0.5886   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    1.4361    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9564   -0.3997   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565   -0.8609    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758   -1.4764   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11  5  1  0
 11 10  1  0
 14 15  1  0
 24 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  1
 25 43  1  0
 25 44  1  0
 25 45  1  0
 13 39  1  0
 12 38  1  0
M  END


  Mrv1533004241518022D          

 25 28  0  0  0  0            999 V2000
   -0.9908   -4.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -4.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -3.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 25  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCCC2=C3C(=O)C(=O)C4=C(OCC4C)C3=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3

> <INCHI_KEY>
QRDSRFIUTJVJAD-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.404420768476484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,7,9,11(15)-tetraene-6-carboxylate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.2294771609999984

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.858523966089988

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
92.89780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,7,9,11(15)-tetraene-6-carboxylate

> <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      -1.849  -8.385   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.518  -7.612   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.521  -6.072   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.857  -5.305   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.341  -6.744   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.896  -0.682   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.928  -0.140   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.090  -5.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   25                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20                                                            
CONECT   22   17   11   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    5   10                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₅

Average Mass

340.3750 Da

Monoisotopic Mass

340.13107 Da

IUPAC Name

methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,7,9,11(15)-tetraene-6-carboxylate

Traditional Name

methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,7,9,11(15)-tetraene-6-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(C)CCCC2=C3C(=O)C(=O)C4=C(OCC4C)C3=CC=C12

InChI Identifier

InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3

InChI Key

QRDSRFIUTJVJAD-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
Salvia miltiorrhiza	LOTUS Database	35616633
Salvia trijuga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tanshinones, isotanshinones, and derivatives

Alternative Parents

Substituents

Tanshinone skeleton
11-oxosteroid
Oxosteroid
12-oxosteroid
Delta-5-steroid
Delta-7-steroid
15-oxasteroid
Steroid
Phenanthrene
1-naphthalenecarboxylic acid or derivatives
Naphthofuran
Naphthoquinone
Naphthalene
Tetralin
Aryl ketone
Quinone
Benzenoid
Vinylogous ester
Dihydrofuran
Methyl ester
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.86	ALOGPS
logP	3.23	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.9 m³·mol⁻¹	ChemAxon
Polarizability	36.4 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

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

164381

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Trijuganone C (NP0139052)

MOL for NP0139052 (Trijuganone C)

3D MOL for NP0139052 (Trijuganone C)

3D SDF for NP0139052 (Trijuganone C)

3D-SDF for NP0139052 (Trijuganone C)

PDB for NP0139052 (Trijuganone C)

3D PDB for NP0139052 (Trijuganone C)

SMILES for NP0139052 (Trijuganone C)

INCHI for NP0139052 (Trijuganone C)

Structure for NP0139052 (Trijuganone C)

3D Structure for NP0139052 (Trijuganone C)