NP-MRD: Showing NP-Card for Megastachine (NP0051054)

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Record Information

Version

2.0

Created at

2022-04-27 22:29:57 UTC

Updated at

2022-04-27 22:29:57 UTC

NP-MRD ID

NP0051054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Megastachine

Description

Megastachine belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Megastachine is found in Lycopodium megastachyum and Phlegmariurus megastachyus. Based on a literature review very few articles have been published on Megastachine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
   -3.1892   -3.0050   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -2.1687   -1.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3551   -0.7465   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.2197   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    1.6011   -0.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    2.8150   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    2.8698   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    1.4476   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    0.7492   -0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6758   -0.1859   -0.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0447   -1.5384   -0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9822   -2.4882   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -1.8717    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506   -2.4192    1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.3937    0.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8804    0.3456    0.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6634   -0.0967   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    1.7062    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -1.4563    0.3270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1545   -2.5294   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -0.1018    0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0977    0.3761    1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    0.8514    1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    2.0527    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -4.0893   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -2.6599   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -2.8556   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -2.3816   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.5659   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    2.9719   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    3.7299   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    3.3129   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    3.5416   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    1.4544   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.8525   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.4642    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    0.0530   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -1.7191   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -0.0592    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816    0.1166    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806   -0.4906   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7954   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.9150   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    2.1942    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -1.7377    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -3.4630   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -2.7190    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.4311    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    1.2455    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    1.2377    2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.0640    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    2.8989    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    2.1213    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 16 15  1  0
 15 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 19  1  0
 19 20  1  0
 20  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 24  1  0
 24 23  1  0
 23 22  1  0
 21 22  1  1
 21  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
 13 15  1  0
 21 19  1  0
  9 10  1  0
 21  4  1  0
  6  5  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 16 40  1  1
 18 44  1  0
 15 39  1  1
 10 37  1  6
 11 38  1  6
 19 45  1  1
 20 46  1  0
 20 47  1  0
  2 28  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 29  1  0
 24 52  1  0
 24 53  1  0
 23 50  1  0
 23 51  1  0
 22 48  1  0
 22 49  1  0
  9 36  1  1
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
M  END


  Mrv1652304282200292D          

 24 28  0  0  1  0            999 V2000
    3.5205   -1.4958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2589   -0.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9221   -0.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5937   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761   -0.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455   -1.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    0.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6259    1.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -0.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1857   -1.5072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8573   -1.9864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7781   -2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -3.1496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3558   -2.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -3.9708    0.0000 C   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
  4  6  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  6  0  0  0
 16 17  1  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
 10 20  1  6  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 14 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0051054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)[C@H]1[C@H]2[C@@H](OC1=O)[C@@H]1C[C@@H](C)C=C3N4CCC[C@@]13[C@@H]2CCC4

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/t11-,12-,13-,14+,16+,17+,18+,20-/m1/s1

> <INCHI_KEY>
PONWUQDRLFXKSM-GSNPUYSQSA-N

> <FORMULA>
C20H29NO3

> <MOLECULAR_WEIGHT>
331.456

> <EXACT_MASS>
331.214743798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74049936088054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,6R,7R,10R,11S,12R)-10-[(1R)-1-hydroxyethyl]-4-methyl-8-oxa-16-azapentacyclo[10.7.0.0^{1,6}.0^{2,16}.0^{7,11}]nonadec-2-en-9-one

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.7079248863333336

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.004509390196638

> <JCHEM_PKA_STRONGEST_BASIC>
9.970097726729803

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
93.15509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,6R,7R,10R,11S,12R)-10-[(1R)-1-hydroxyethyl]-4-methyl-8-oxa-16-azapentacyclo[10.7.0.0^{1,6}.0^{2,16}.0^{7,11}]nonadec-2-en-9-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       6.572  -2.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.083  -1.332   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.321  -0.416   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.575  -1.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.035  -0.822   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.112  -2.779   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.308   1.124   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.635   1.906   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.968   1.883   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.732  -1.656   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.080  -2.814   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.334  -3.708   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.186  -5.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.784  -5.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.531  -4.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.679  -3.452   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.306  -2.754   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.995  -1.246   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.981  -0.063   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.520  -0.096   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.573  -1.025   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.974  -0.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.228  -1.281   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.637  -7.412   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1                                                       
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   20                                                  
CONECT   11   10   12   16   23                                             
CONECT   12   11    1   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   10                                                       
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   11                                                       
CONECT   24   14                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₉NO₃

Average Mass

331.4560 Da

Monoisotopic Mass

331.21474 Da

IUPAC Name

(1R,4R,6R,7R,10R,11S,12R)-10-[(1R)-1-hydroxyethyl]-4-methyl-8-oxa-16-azapentacyclo[10.7.0.0^{1,6}.0^{2,16}.0^{7,11}]nonadec-2-en-9-one

Traditional Name

(1R,4R,6R,7R,10R,11S,12R)-10-[(1R)-1-hydroxyethyl]-4-methyl-8-oxa-16-azapentacyclo[10.7.0.0^{1,6}.0^{2,16}.0^{7,11}]nonadec-2-en-9-one

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@H]1[C@H]2[C@@H](OC1=O)[C@@H]1C[C@@H](C)C=C3N4CCC[C@@]13[C@@H]2CCC4

InChI Identifier

InChI=1S/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/t11-,12-,13-,14+,16+,17+,18+,20-/m1/s1

InChI Key

PONWUQDRLFXKSM-GSNPUYSQSA-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
Lycopodium megastachyum	Plant	KNApSAcK
Phlegmariurus megastachyus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Azepane
Piperidine
Gamma butyrolactone
Tetrahydrofuran
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Enamine
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

azaspiro compound (CHEBI:6721 )

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	2.46	ALOGPS
logP	1.71	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	9.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.16 m³·mol⁻¹	ChemAxon
Polarizability	36.74 Å³	ChemAxon
Number of Rings	5	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

C00001950

Chemspider ID

390920

KEGG Compound ID

C09888

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442490

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Megastachine (NP0051054)

MOL for NP0051054 (Megastachine)

3D MOL for NP0051054 (Megastachine)

3D SDF for NP0051054 (Megastachine)

3D-SDF for NP0051054 (Megastachine)

PDB for NP0051054 (Megastachine)

3D PDB for NP0051054 (Megastachine)

SMILES for NP0051054 (Megastachine)

INCHI for NP0051054 (Megastachine)

Structure for NP0051054 (Megastachine)

3D Structure for NP0051054 (Megastachine)