NP-MRD: Showing NP-Card for (2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate (NP0147305)

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Record Information

Version

2.0

Created at

2022-09-02 02:53:09 UTC

Updated at

2022-09-02 02:53:09 UTC

NP-MRD ID

NP0147305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate

Description

Microgrewiapine A 3-Acetate belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. (2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate is found in Microcos paniculata. (2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate was first documented in 2013 (PMID: 23327794). Based on a literature review very few articles have been published on Microgrewiapine A 3-Acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
    8.2877    3.0750   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    3.2373    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    3.0895    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366    1.7146   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.6292   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013    0.6999    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    0.5997    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.3191    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -0.4043    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -1.3379    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -1.4376    1.1887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4937   -2.8633    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -2.8558    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -2.0527   -0.3491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6079   -1.3830   -0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -1.7084   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506   -1.0329   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985   -2.5832   -1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -1.0910   -0.8229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5583   -1.6448   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.5712    0.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    0.7611    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    2.0373   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440    3.5491   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2259    3.6852   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    2.4576    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.2064    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    3.3255    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    3.8163   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.6392   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    0.8960    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    2.3221   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    0.0144    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.2762   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -1.0067    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.3020    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -2.0195    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.0627    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -3.3419    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -3.4730    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   -2.4489    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -3.9311    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -2.7934   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6874   -1.2661   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9063    0.0809   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4330   -1.3924    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.2130   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -2.3382   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -0.7327   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -2.1704   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    1.0588    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    0.8802    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    1.4611   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  1
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  6
 17 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
M  END


  Mrv1652309022204532D          

 22 22  0  0  1  0            999 V2000
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  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
    1.4289   -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  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  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
    0.0000    0.8250    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C\C=C\C=C\[C@@H]1CC[C@@H](OC(C)=O)[C@H](C)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO2/c1-5-6-7-8-9-10-11-12-13-18-14-15-19(22-17(3)21)16(2)20(18)4/h8-13,16,18-19H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,18+,19+/m0/s1

> <INCHI_KEY>
JMQLJAPSKRBPMT-YFKNEZHJSA-N

> <FORMULA>
C19H31NO2

> <MOLECULAR_WEIGHT>
305.462

> <EXACT_MASS>
305.235479242

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.70276392796286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.3891216549999985

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.312176210880638

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
96.0085

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   11   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Value	Source
Microgrewiapine a 3-acetic acid	Generator

Chemical Formula

C₁₉H₃₁NO₂

Average Mass

305.4620 Da

Monoisotopic Mass

305.23548 Da

IUPAC Name

(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate

Traditional Name

(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate

CAS Registry Number

Not Available

SMILES

CCCC\C=C\C=C\C=C\[C@@H]1CC[C@@H](OC(C)=O)[C@H](C)N1C

InChI Identifier

InChI=1S/C19H31NO2/c1-5-6-7-8-9-10-11-12-13-18-14-15-19(22-17(3)21)16(2)20(18)4/h8-13,16,18-19H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,18+,19+/m0/s1

InChI Key

JMQLJAPSKRBPMT-YFKNEZHJSA-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
Microcos paniculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.12	ALOGPS
logP	4.39	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	8.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.01 m³·mol⁻¹	ChemAxon
Polarizability	38.7 Å³	ChemAxon
Number of Rings	1	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

29417423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71578973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Still PC, Yi B, Gonzalez-Cestari TF, Pan L, Pavlovicz RE, Chai HB, Ninh TN, Li C, Soejarto DD, McKay DB, Kinghorn AD: Alkaloids from Microcos paniculata with cytotoxic and nicotinic receptor antagonistic activities. J Nat Prod. 2013 Feb 22;76(2):243-9. doi: 10.1021/np3007414. Epub 2013 Jan 17. [PubMed:23327794 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate (NP0147305)

MOL for NP0147305 ((2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate)

3D MOL for NP0147305 ((2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate)

3D SDF for NP0147305 ((2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate)

3D-SDF for NP0147305 ((2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate)

PDB for NP0147305 ((2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate)

3D PDB for NP0147305 ((2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate)

SMILES for NP0147305 ((2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate)

INCHI for NP0147305 ((2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate)

Structure for NP0147305 ((2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate)

3D Structure for NP0147305 ((2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate)