NP-MRD: Showing NP-Card for nor-Plakotenin (NP0082609)

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Record Information

Version

2.0

Created at

2022-04-29 03:40:54 UTC

Updated at

2022-04-29 03:40:54 UTC

NP-MRD ID

NP0082609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nor-Plakotenin

Description

Norplakotenin belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. nor-Plakotenin is found in Plakortis lita. Based on a literature review very few articles have been published on Norplakotenin.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -1.4347   -1.8669   -3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.4335   -1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.3263   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -0.8847   -0.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0300   -1.0430    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.9379   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -1.0884   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -1.3462    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -1.4547    1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -1.3012    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    0.5075   -0.0800 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3082    1.1827   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    1.2152    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    2.0520    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    2.3715    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    2.7383    2.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    2.5151    3.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    3.6386    2.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    0.2247   -0.1063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2481    0.2270    1.0974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1148   -0.8020    2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -0.0573    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.8178   -0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5722    0.1228   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -1.1036   -0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1208   -1.0812   -3.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -2.7871   -3.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -2.0868   -3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -1.5471   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.5898    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -0.7433   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -1.0110   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -1.4642    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -1.6600    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -1.3969    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    2.2866   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.0479   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.7040   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.0769    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.5847    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.8309   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    3.4226   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    4.3710    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    1.0015   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    1.2344    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -1.1158    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -0.4149    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.7541    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193    0.9075    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -0.6260    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -1.7563   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212   -0.2303   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    0.2456   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    1.1604   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -1.9411    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  1  0
 20 19  1  0
 19 25  1  0
 25  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 18  1  0
 16 17  2  0
 25 23  1  0
 10  5  1  0
 11 19  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 23 51  1  6
 22 49  1  0
 22 50  1  0
 20 45  1  1
 21 46  1  0
 21 47  1  0
 21 48  1  0
 19 44  1  6
 25 55  1  1
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  1
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
M  END


  Mrv1652304292205402D          

 25 27  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2505    3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    3.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    3.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    4.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  6  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  6  0  0  0
 14 18  1  1  0  0  0
  3 19  1  0  0  0  0
  1 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 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
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H](C)[C@@H]2[C@@H]1C(C)=C[C@@H](C1=CC=CC=C1)[C@]2(C)\C=C(/C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O2/c1-14-11-16(3)21-20(14)15(2)12-19(18-9-7-6-8-10-18)23(21,5)13-17(4)22(24)25/h6-10,12-14,16,19-21H,11H2,1-5H3,(H,24,25)/b17-13+/t14-,16-,19+,20+,21-,23+/m1/s1

> <INCHI_KEY>
HIANYLYHDLQNBW-WWMAJCOWSA-N

> <FORMULA>
C23H30O2

> <MOLECULAR_WEIGHT>
338.491

> <EXACT_MASS>
338.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76955858347268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(1R,3R,3aR,4S,5S,7aR)-1,3,4,7-tetramethyl-5-phenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.6479295820000015

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.033692539910833

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
103.98290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(1R,3R,3aR,4S,5S,7aR)-1,3,4,7-tetramethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.201   5.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.017   7.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.556   6.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.294   8.408   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.110   9.714   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.755   8.462   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.647   5.743   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
CONECT    1    2    6   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    1    7   13                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6                                                            
CONECT   14    5   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15    4   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
CONECT   19    3                                                            
CONECT   20    1   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₂

Average Mass

338.4910 Da

Monoisotopic Mass

338.22458 Da

IUPAC Name

(2E)-3-[(1R,3R,3aR,4S,5S,7aR)-1,3,4,7-tetramethyl-5-phenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

Traditional Name

(2E)-3-[(1R,3R,3aR,4S,5S,7aR)-1,3,4,7-tetramethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](C)[C@@H]2[C@@H]1C(C)=C[C@@H](C1=CC=CC=C1)[C@]2(C)\C=C(/C)C(O)=O

InChI Identifier

InChI=1S/C23H30O2/c1-14-11-16(3)21-20(14)15(2)12-19(18-9-7-6-8-10-18)23(21,5)13-17(4)22(24)25/h6-10,12-14,16,19-21H,11H2,1-5H3,(H,24,25)/b17-13+/t14-,16-,19+,20+,21-,23+/m1/s1

InChI Key

HIANYLYHDLQNBW-WWMAJCOWSA-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
Plakortis lita	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

11-noriridane monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.38	ALOGPS
logP	5.65	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.98 m³·mol⁻¹	ChemAxon
Polarizability	39.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

8983798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10808493

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for nor-Plakotenin (NP0082609)

MOL for NP0082609 (nor-Plakotenin)

3D MOL for NP0082609 (nor-Plakotenin)

3D SDF for NP0082609 (nor-Plakotenin)

3D-SDF for NP0082609 (nor-Plakotenin)

PDB for NP0082609 (nor-Plakotenin)

3D PDB for NP0082609 (nor-Plakotenin)

SMILES for NP0082609 (nor-Plakotenin)

INCHI for NP0082609 (nor-Plakotenin)

Structure for NP0082609 (nor-Plakotenin)

3D Structure for NP0082609 (nor-Plakotenin)