NP-MRD: Showing NP-Card for (2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial (NP0189865)

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Record Information

Version

1.0

Created at

2022-09-04 06:25:43 UTC

Updated at

2022-09-04 06:25:43 UTC

NP-MRD ID

NP0189865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial

Description

(2E)-2-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethylidene}butanedial belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. (2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial is found in Linaria saxatilis. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on (2E)-2-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethylidene}butanedial (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073) (PMID: 36068072) (PMID: 36068071).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -4.5816   -0.1379    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    0.6000    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    1.8987    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    2.6678    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.8939    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.4030    0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3052   -0.3445    0.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8617   -0.1127   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.1768    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -0.5527    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.0358    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846   -0.8072    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075   -0.3220    0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    1.4879    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    1.7220   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    2.8558   -1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.7975    0.4576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609   -2.6979   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -2.1349    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -1.5162   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -0.0271   -0.3326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1130    0.3406   -1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -0.6523   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734   -0.8807    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    0.5472    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    2.4229    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    3.5760    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    3.0766   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    2.2768   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    2.2027    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    0.1019    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -0.7564   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    0.9461   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -0.4286   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    1.2412    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.0976    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.6443    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -1.8707    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    1.8114    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    2.1345    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    0.8649   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -2.1351    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -3.7407   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.6498   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -2.4403   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -1.8840    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -3.2356    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.0111   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -1.8559    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.5743   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    1.1561   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.6721   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 11 12  1  0
 12 13  2  0
  7 17  1  0
  2 21  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 17 42  1  1
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
  6 31  1  1
  5 29  1  0
  5 30  1  0
  4 27  1  0
  4 28  1  0
  3 26  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 12 38  1  0
M  END


  Mrv1652309042208252D          

 22 23  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    1.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    3.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0189865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)C\C=C(/CC=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,9,13-14,16,18H,5,7-8,10-12H2,1-4H3/b17-9+/t16-,18+,19+,20+/m1/s1

> <INCHI_KEY>
ONWPIJATRKQYNM-HZCSMASTSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.706082127005814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethylidene}butanedial

> <JCHEM_LOGP>
3.936366262000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.397961963915172

> <JCHEM_PKA_STRONGEST_BASIC>
-4.80706225271564

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
92.88339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.841   0.912   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.831   2.092   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.348   1.825   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.338   3.004   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.304   3.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.294   4.719   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.768   6.166   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8    9   17                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    7   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2    6   22                                             
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

(2E)-2-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethylidene}butanedial

Traditional Name

(2E)-2-{2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)C\C=C(/CC=O)C=O

InChI Identifier

InChI=1S/C20H30O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,9,13-14,16,18H,5,7-8,10-12H2,1-4H3/b17-9+/t16-,18+,19+,20+/m1/s1

InChI Key

ONWPIJATRKQYNM-HZCSMASTSA-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
Linaria saxatilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Enal
Alpha-hydrogen aldehyde
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	3.94	ChemAxon
pKa (Strongest Acidic)	14.4	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.88 m³·mol⁻¹	ChemAxon
Polarizability	35.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

58828931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163193321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kazawa K, Kubo T, Akishita M, Ishii S: Long-term impact of the COVID-19 pandemic on facility- and home-dwelling people with dementia: Perspectives from professionals involved in dementia care. Geriatr Gerontol Int. 2022 Sep 6. doi: 10.1111/ggi.14465. [PubMed:36068077 ]
Arthur JD, Alamaw ED, Jampachairsri K, Sharp P, Nagamine CM, Huss MK, Pacharinsak C: Efficacy of 3 Buprenorphine Formulations for the Attenuation of Hypersensitivity after Plantar Incision in Immunodeficient NSG Mice. J Am Assoc Lab Anim Sci. 2022 Sep 6. doi: 10.30802/AALAS-JAALAS-22-000058. [PubMed:36068076 ]
Zhu N, Liu J, Ma T, Zhang Y, Lin Y: Fully digital versus conventional workflow for horizontal ridge augmentation with intraoral block bone: A randomized controlled clinical trial. Clin Implant Dent Relat Res. 2022 Sep 6. doi: 10.1111/cid.13129. [PubMed:36068075 ]
Gerstle EE, O'Connor K, Keenan KG, Slavens BA, Cobb SC: The Effect of Age and Fall History on Lower Extremity Neuromuscular Function During Descent of a Single Transition Step. J Aging Phys Act. 2022 Sep 5:1-8. doi: 10.1123/japa.2021-0521. [PubMed:36068074 ]
Chipperfield SR, Bissell P: "I Hear the Music and My Spirits Lift!" Pleasure and Ballroom Dancing for Community-Dwelling Older Adults. J Aging Phys Act. 2022 Sep 5:1-13. doi: 10.1123/japa.2021-0332. [PubMed:36068073 ]
Ozkul C, Eldemir K, Eldemir S, Yildirim MS, Saygili F, Guclu-Gunduz A, Irkec C: Functional Performance, Leg Muscle Strength, and Core Muscle Endurance in Multiple Sclerosis Patients With Mild Disability: A Cross-Sectional Study. Motor Control. 2022 Sep 5;26(4):729-747. doi: 10.1123/mc.2021-0129. Print 2022 Oct 1. [PubMed:36068072 ]
Pugh CF, Beaven CM, Ferguson RA, Driller MW, Palmer CD, Paton CD: Critical Power, Work Capacity, and Recovery Characteristics of Team-Pursuit Cyclists. Int J Sports Physiol Perform. 2022 Sep 6:1-8. doi: 10.1123/ijspp.2021-0478. [PubMed:36068071 ]
Cruz JC, Rosa MA, Mores L, Carasek E, Crippa JAS, Figueiredo EC, Queiroz MEC: Magnetic restricted-access carbon nanotubes for SPME to determine cannabinoids in plasma samples by UHPLC-MS/MS. Anal Chim Acta. 2022 Sep 15;1226:340160. doi: 10.1016/j.aca.2022.340160. Epub 2022 Jul 20. [PubMed:36068070 ]
Mi L, Lin B, Jin J, Zhang H, Chen H, Cheng Z, Wu J, Liu H: Development of an activatable red emissive fluorescent probe for imaging hydrogen disulfide upregulation in living cells and zebrafish. Anal Chim Acta. 2022 Sep 15;1226:340288. doi: 10.1016/j.aca.2022.340288. Epub 2022 Aug 22. [PubMed:36068069 ]
Bordbar MM, Samadinia H, Sheini A, Aboonajmi J, Hashemi P, Khoshsafar H, Halabian R, Khanmohammadi A, Nobakht M Gh BF, Sharghi H, Ghanei M, Bagheri H: Visual diagnosis of COVID-19 disease based on serum metabolites using a paper-based electronic tongue. Anal Chim Acta. 2022 Sep 15;1226:340286. doi: 10.1016/j.aca.2022.340286. Epub 2022 Aug 22. [PubMed:36068068 ]
LOTUS database [Link]

Showing NP-Card for (2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial (NP0189865)

MOL for NP0189865 ((2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial)

3D MOL for NP0189865 ((2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial)

3D SDF for NP0189865 ((2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial)

3D-SDF for NP0189865 ((2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial)

PDB for NP0189865 ((2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial)

3D PDB for NP0189865 ((2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial)

SMILES for NP0189865 ((2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial)

INCHI for NP0189865 ((2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial)

Structure for NP0189865 ((2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial)

3D Structure for NP0189865 ((2e)-2-{2-[(1s,2r,4ar,8ar)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene}butanedial)