NP-MRD: Showing NP-Card for 1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one (NP0312607)

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Record Information

Version

2.0

Created at

2022-09-11 09:32:17 UTC

Updated at

2022-09-11 09:32:17 UTC

NP-MRD ID

NP0312607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one

Description

Myrionine belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring. Based on a literature review very few articles have been published on Myrionine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.9382    2.5329    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    1.4292    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    1.2441    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.7321    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -0.3354   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.9035   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    0.2222   -0.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    0.1979   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.2130   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1036   -1.5766    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -2.2529    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -1.9951    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -0.6066   -0.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1356    0.3898    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    1.5364    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    1.6314   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    1.3168   -1.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.0712   -0.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9944    2.1533    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    0.4464    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    0.3776    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    1.6357   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    0.1440   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -1.1656   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.2821    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.7177   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -0.5519   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.1879   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.4975    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.4870    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -2.1921   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -2.0330    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.3655    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -2.7282   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -2.1926    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -0.6555   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -0.0438    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    0.8508    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    2.4849    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    1.2326    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    1.0584   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    2.7006   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    1.9754   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -0.6085   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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
 17 18  1  0
  7  2  1  0
 18  9  1  0
 18 13  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  1
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  6
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  6
M  END


  Mrv1652309112211322D          

 18 20  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 O   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   -4.1250    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
   -0.7145   -2.8875    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   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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 N   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
  1  2  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 13 18  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCCCN1C[C@@H]1CCC[C@H]2CCCN[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2O/c18-14-8-1-2-10-17(14)11-13-6-3-5-12-7-4-9-16-15(12)13/h12-13,15-16H,1-11H2/t12-,13-,15+/m0/s1

> <INCHI_KEY>
ARSLSYYPGHBQKL-KCQAQPDRSA-N

> <FORMULA>
C15H26N2O

> <MOLECULAR_WEIGHT>
250.386

> <EXACT_MASS>
250.204513465

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80940533064736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(4aS,8S,8aR)-decahydroquinolin-8-yl]methyl}piperidin-2-one

> <JCHEM_LOGP>
1.5194641059999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.56373926006805

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
72.84439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4aS,8S,8aR)-decahydroquinolin-8-ylmethyl]piperidin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13    9                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆N₂O

Average Mass

250.3860 Da

Monoisotopic Mass

250.20451 Da

IUPAC Name

1-{[(4aS,8S,8aR)-decahydroquinolin-8-yl]methyl}piperidin-2-one

Traditional Name

1-[(4aS,8S,8aR)-decahydroquinolin-8-ylmethyl]piperidin-2-one

CAS Registry Number

Not Available

SMILES

O=C1CCCCN1C[C@@H]1CCC[C@H]2CCCN[C@@H]12

InChI Identifier

InChI=1S/C15H26N2O/c18-14-8-1-2-10-17(14)11-13-6-3-5-12-7-4-9-16-15(12)13/h12-13,15-16H,1-11H2/t12-,13-,15+/m0/s1

InChI Key

ARSLSYYPGHBQKL-KCQAQPDRSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolidines

Sub Class

Not Available

Direct Parent

Quinolidines

Alternative Parents

Substituents

Quinolidine
Delta-lactam
Piperidinone
Piperidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Carboxylic acid derivative
Secondary aliphatic amine
Azacycle
Secondary amine
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.52	ChemAxon
pKa (Strongest Basic)	10.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.34 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.84 m³·mol⁻¹	ChemAxon
Polarizability	29.81 Å³	ChemAxon
Number of Rings	3	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

28284508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17756326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one (NP0312607)

MOL for NP0312607 (1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one)

3D MOL for NP0312607 (1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one)

3D SDF for NP0312607 (1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one)

3D-SDF for NP0312607 (1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one)

PDB for NP0312607 (1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one)

3D PDB for NP0312607 (1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one)

SMILES for NP0312607 (1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one)

INCHI for NP0312607 (1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one)

Structure for NP0312607 (1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one)

3D Structure for NP0312607 (1-[(4as,8s,8ar)-decahydroquinolin-8-ylmethyl]piperidin-2-one)