NP-MRD: Showing NP-Card for Aknadicine (NP0050927)

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Record Information

Version

2.0

Created at

2022-04-27 22:23:30 UTC

Updated at

2022-04-27 22:23:30 UTC

NP-MRD ID

NP0050927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aknadicine

Description

Aknadicine belongs to the class of organic compounds known as hasubanan alkaloids. These are alkaloids with a structure based on the hasubanan skeleton, a tetracyclic propellane. Aknadicine is found in Stephania cepharantha and Stephania hernandifolia . Aknadicine was first documented in 2015 (PMID: 25960652). Based on a literature review very few articles have been published on Aknadicine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.9341    1.9121    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    1.0056   -0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    0.7810   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -0.4201   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -1.4725   -0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.8969    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -0.7473   -0.1660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7283   -1.5211    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314   -2.1018    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -1.0970    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -1.4428    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014   -0.6209    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    0.5355    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    1.3906   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    1.0416    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.8704   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    2.0383   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    0.0673    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    0.4525   -0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1508    0.7333   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -0.6411   -2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -1.5413   -1.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    1.5362    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    1.8592    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    3.0727    0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    2.9573    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    1.5430    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867    1.8435    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -2.2090    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077   -1.1141    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588   -2.7789   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -2.3868    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.9252    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -2.3586    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -3.0343    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -2.3550    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -0.8626    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    1.8588   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046    0.8828    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.1514   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    2.6412   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    0.9637   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    1.5224   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.8415   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -0.7098   -3.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.1211   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    2.4309    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    1.1085    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 22  1  0
 22 21  1  0
 21 20  1  0
 19 20  1  6
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 19 18  1  0
 19  7  1  0
  7  4  1  6
 15 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
  9 34  1  0
  9 35  1  0
  8 32  1  0
  8 33  1  0
 22 46  1  0
 21 44  1  0
 21 45  1  0
 20 42  1  0
 20 43  1  0
 23 47  1  0
 23 48  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
 11 36  1  0
 12 37  1  0
M  END


  Mrv1652304282200232D          

 25 28  0  0  1  0            999 V2000
    4.9836    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.2904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9172    0.4218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6215    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    1.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    1.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    2.5536    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  3 10  1  0  0  0  0
 10 11  1  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
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  6  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C2=C(CC[C@]34NCC[C@]23CC(=O)C(OC)=C4OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/t18-,19+/m0/s1

> <INCHI_KEY>
KTRLYLXLXTXHPM-RBUKOAKNSA-N

> <FORMULA>
C19H23NO5

> <MOLECULAR_WEIGHT>
345.395

> <EXACT_MASS>
345.157622845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.07627738900317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo[8.4.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.716533823305614

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.13692723224518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.85355094584106

> <JCHEM_PKA_STRONGEST_BASIC>
8.698250614543594

> <JCHEM_POLAR_SURFACE_AREA>
77.02000000000001

> <JCHEM_REFRACTIVITY>
94.12779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo[8.4.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.303   2.099   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.763   2.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.985   0.779   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.748  -0.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.288  -0.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.065   0.761   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.970  -1.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.430  -1.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.668  -0.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.445   0.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.894   2.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.143   2.134   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.380   3.472   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.365   0.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.183  -0.744   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.350  -1.863   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.113  -3.201   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.825   0.813   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.048  -0.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.421   1.937   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.011   1.319   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.163  -0.213   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       7.000   3.446   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.080   3.429   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.318   4.767   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15   22                                             
CONECT   10    9    3   11   20                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18                                                            
CONECT   20   10   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    9                                                       
CONECT   23    2                                                            
CONECT   24    1   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃NO₅

Average Mass

345.3950 Da

Monoisotopic Mass

345.15762 Da

IUPAC Name

(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo[8.4.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one

Traditional Name

(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo[8.4.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(CC[C@]34NCC[C@]23CC(=O)C(OC)=C4OC)C=C1

InChI Identifier

InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/t18-,19+/m0/s1

InChI Key

KTRLYLXLXTXHPM-RBUKOAKNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Stephania cephalantha	Plant	KNApSAcK
Stephania hernandifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hasubanan alkaloids. These are alkaloids with a structure based on the hasubanan skeleton, a tetracyclic propellane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Hasubanan alkaloids

Sub Class

Not Available

Direct Parent

Hasubanan alkaloids

Alternative Parents

Substituents

Hasubanan skeleton
Phenanthrene
Tetralin
Indole or derivatives
Dihydroindole
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Benzenoid
Vinylogous ester
Pyrrolidine
Ketone
Cyclic ketone
Secondary aliphatic amine
Ether
Azacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenanthrenes (CHEBI:2529 )
Isoquinoline alkaloids (C09325 )

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	1.46	ALOGPS
logP	0.72	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	8.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.02 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.13 m³·mol⁻¹	ChemAxon
Polarizability	36.08 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

C00001793

Chemspider ID

390674

KEGG Compound ID

C09325

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442156

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang HC, Chen YC: Insight into molecular dynamics simulation of BRAF(V600E) and potent novel inhibitors for malignant melanoma. Int J Nanomedicine. 2015 Apr 23;10:3131-46. doi: 10.2147/IJN.S80150. eCollection 2015. [PubMed:25960652 ]

Showing NP-Card for Aknadicine (NP0050927)

MOL for NP0050927 (Aknadicine)

3D MOL for NP0050927 (Aknadicine)

3D SDF for NP0050927 (Aknadicine)

3D-SDF for NP0050927 (Aknadicine)

PDB for NP0050927 (Aknadicine)

3D PDB for NP0050927 (Aknadicine)

SMILES for NP0050927 (Aknadicine)

INCHI for NP0050927 (Aknadicine)

Structure for NP0050927 (Aknadicine)

3D Structure for NP0050927 (Aknadicine)