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Showing NP-Card for (2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate (NP0218930)

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Record Information
Version2.0
Created at2022-09-05 19:45:07 UTC
Updated at2022-09-05 19:45:07 UTC
NP-MRD IDNP0218930
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate
DescriptionSpectamine B belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. (2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate is found in Senna spectabilis. Based on a literature review very few articles have been published on Spectamine B.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0218930 ((2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate)


  Mrv1652309052221452D          

 24 24  0  0  1  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
Download

3D MOL for NP0218930 ((2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate)

Download
3D SDF for NP0218930 ((2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate)

  Mrv1652309052221452D          

 24 24  0  0  1  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1N[C@H](CCCCCCCCCCC(C)=O)CC[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3/t17-,19-,20-/m1/s1

> <INCHI_KEY>
AACOWOOKWQCRBQ-MISYRCLQSA-N

> <FORMULA>
C20H37NO3

> <MOLECULAR_WEIGHT>
339.52

> <EXACT_MASS>
339.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.592074612554995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate

> <JCHEM_LOGP>
4.389883650333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.643447760735395

> <JCHEM_PKA_STRONGEST_BASIC>
9.597649821110792

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
97.33550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0218930 ((2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate)
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PDB for NP0218930 ((2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      22.673 -16.170   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

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3D PDB for NP0218930 ((2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate)
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SMILES for NP0218930 ((2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate)
C[C@H]1N[C@H](CCCCCCCCCCC(C)=O)CC[C@H]1OC(C)=O
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INCHI for NP0218930 ((2r,3r,6r)-2-methyl-6-(11-oxododecyl)piperidin-3-yl acetate)
InChI=1S/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3/t17-,19-,20-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H37NO3
Average Mass339.5200 Da
Monoisotopic Mass339.27734 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@H]1N[C@H](CCCCCCCCCCC(C)=O)CC[C@H]1OC(C)=O
InChI Identifier
InChI=1S/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3/t17-,19-,20-/m1/s1
InChI KeyAACOWOOKWQCRBQ-MISYRCLQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Senna spectabilisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives  
Alternative Parents
Substituents
  • Alkaloid or derivatives
    • 

  • Piperidine
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Amino acid or derivatives
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Secondary aliphatic amine
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9199442  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11024260  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]