NP-MRD: Showing NP-Card for 1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine (NP0085454)

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Record Information

Version

2.0

Created at

2022-04-29 05:58:40 UTC

Updated at

2022-04-29 05:58:40 UTC

NP-MRD ID

NP0085454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine

Description

Piperundecalidine belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Piperundecalidine is a moderately basic compound (based on its pKa). Outside of the human body, Piperundecalidine has been detected, but not quantified in, herbs and spices. 1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine is found in Piper longum . This could make piperundecalidine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305062D          

 27 29  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    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
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.1053    0.8197   -1.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164    0.3293   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -0.0778   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.0473   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222   -0.3487   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -0.1913   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.5901   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -1.6377   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -1.0842   -2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    0.1187   -2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -0.1801   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    0.3742   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    0.1138   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -0.7850   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0041   -1.0008   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848   -0.3257    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188    0.5758    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    0.7723    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    1.1178    2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5121    0.7931    2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316   -0.3435    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414    0.1900    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663   -0.3691    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619   -0.3132    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472    0.9938    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2321    1.5947    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    0.6034   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -0.4942    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    0.4779   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -0.7690    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    0.2382   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.9852    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.2637   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.5834   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -1.8904   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -1.8278   -3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.7704   -3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    0.9565   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.4373   -3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -0.9073   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    1.1046   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   -1.3210   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6952   -1.7067   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    1.4821    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8644    0.5022    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    1.6307    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -1.4321    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539    0.1995    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383   -0.4435    3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3172   -1.1802    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2015    1.7518    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5556    0.8192    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    2.5002    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2016    1.9367   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4269    1.0820   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849   -0.2682   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 18  2  0
 18 17  1  0
 17 16  2  0
 16 21  1  0
 21 20  1  0
 20 19  1  0
 16 15  1  0
 15 14  2  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 14 13  1  0
 27 22  1  0
 19 17  1  0
  3 28  1  0
  4 29  1  0
  5 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
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 15 43  1  0
 14 42  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
M  END


  Mrv0541 05061305062D          

 27 29  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    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
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+

> <INCHI_KEY>
BADLEYLQAILHPV-AZMZBSBOSA-N

> <FORMULA>
C23H29NO3

> <MOLECULAR_WEIGHT>
367.4813

> <EXACT_MASS>
367.214743799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.353369441649235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
5.082801383666666

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.370277601321522

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
111.62559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -12.003   8.470   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.132  -0.476   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.132   2.016   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7   10   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    7   16                                                       
CONECT   11    7   17                                                       
CONECT   12    8   20                                                       
CONECT   13    9   23                                                       
CONECT   14   15   20                                                       
CONECT   15   14   21                                                       
CONECT   16   10   24                                                       
CONECT   17   11   24                                                       
CONECT   18   20   22                                                       
CONECT   19   26   27                                                       
CONECT   20   12   14   18                                                  
CONECT   21   15   22   26                                                  
CONECT   22   18   21   27                                                  
CONECT   23   13   24   25                                                  
CONECT   24   16   17   23                                                  
CONECT   25   23                                                            
CONECT   26   19   21                                                       
CONECT   27   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine, 9ci	HMDB
11-(3,4-Methylenedioxyphenyl)-2,4,10-undecatrienoic acid piperidide	HMDB

Chemical Formula

C₂₃H₂₉NO₃

Average Mass

367.4813 Da

Monoisotopic Mass

367.21474 Da

IUPAC Name

(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one

Traditional Name

(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one

CAS Registry Number

Not Available

SMILES

O=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1

InChI Identifier

InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+

InChI Key

BADLEYLQAILHPV-AZMZBSBOSA-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
Piper longum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
N-acyl-piperidine
Styrene
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen 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	5.92	ALOGPS
logP	5.08	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	2.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.63 m³·mol⁻¹	ChemAxon
Polarizability	44.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0030240

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002063

KNApSAcK ID

Not Available

Chemspider ID

23321098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44453654

PDB ID

Not Available

ChEBI ID

534775

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine (NP0085454)

MOL for NP0085454 (1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine)

3D MOL for NP0085454 (1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine)

3D SDF for NP0085454 (1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine)

3D-SDF for NP0085454 (1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine)

PDB for NP0085454 (1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine)

3D PDB for NP0085454 (1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine)

SMILES for NP0085454 (1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine)

INCHI for NP0085454 (1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine)

Structure for NP0085454 (1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine)

3D Structure for NP0085454 (1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine)