NP-MRD: Showing NP-Card for (+)-Kinabalurine G (NP0076752)

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Record Information

Version

2.0

Created at

2022-04-28 21:56:37 UTC

Updated at

2022-04-28 21:56:37 UTC

NP-MRD ID

NP0076752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Kinabalurine G

Description

Kinabalurine G 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. (+)-Kinabalurine G is found in Kopsia dasyrachis. Based on a literature review very few articles have been published on Kinabalurine G.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.6467   -2.1067   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.2381    0.6730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0172    0.0197    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    1.0204   -0.2482 N   0  0  2  0  0  4  0  0  0  0  0  0
   -2.3369    2.1949   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    0.6802   -1.5416 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1919    1.4022    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    0.3240    0.5261 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6076    0.7541    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.2753   -0.6807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9262    1.1610   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -1.1622   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -1.9771   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.0425    0.7360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7708   -2.1625   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.6549   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -3.1554   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -1.8039    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.2645    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.4460    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    2.7605   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.7784   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    2.7872    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    2.1708   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.9862    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    1.2586    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.5865   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    1.8217    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    1.8187   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.5523   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -1.3978   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -1.3023   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -2.3090   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -2.8501    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -1.3718    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  6
  4  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
  8 14  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 10 27  1  6
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  1
  2 18  1  1
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
M  CHG  2   4   1   6  -1
M  END


  Mrv1652304282223562D          

 14 15  0  0  1  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.6817    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
  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
  1  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
  6 10  1  1  0  0  0
  8 11  1  6  0  0  0
  7 12  1  6  0  0  0
  5 13  1  1  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@H]2[C@H](C)CN(C)(=O)C[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO2/c1-8-6-12(3,14)7-11(13)9(2)4-5-10(8)11/h8-10,13H,4-7H2,1-3H3/t8-,9+,10-,11+,12?/m1/s1

> <INCHI_KEY>
WNNYIIINIZJRMW-OGZKGVCFSA-N

> <FORMULA>
C11H21NO2

> <MOLECULAR_WEIGHT>
199.294

> <EXACT_MASS>
199.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.292784306374045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,4aR,7S,7aS)-7a-hydroxy-2,4,7-trimethyl-octahydro-1H-2lambda5-cyclopenta[c]pyridin-2-one

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
0.2755484466666664

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.486541442752443

> <JCHEM_PKA_STRONGEST_BASIC>
2.4654748728554545

> <JCHEM_POLAR_SURFACE_AREA>
47.11

> <JCHEM_REFRACTIVITY>
56.311299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,7S,7aS)-7a-hydroxy-2,4,7-trimethyl-hexahydro-1H-2lambda5-cyclopenta[c]pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       7.981   2.987   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.626   3.072   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.971   1.273   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4   14                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    1    8   12                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    8                                                            
CONECT   12    7                                                            
CONECT   13    5                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₂₁NO₂

Average Mass

199.2940 Da

Monoisotopic Mass

199.15723 Da

IUPAC Name

(4S,4aR,7S,7aS)-7a-hydroxy-2,4,7-trimethyl-octahydro-1H-2lambda5-cyclopenta[c]pyridin-2-one

Traditional Name

(4S,4aR,7S,7aS)-7a-hydroxy-2,4,7-trimethyl-hexahydro-1H-2lambda5-cyclopenta[c]pyridin-2-one

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@@H]2[C@H](C)CN(C)(=O)C[C@]12O

InChI Identifier

InChI=1S/C11H21NO2/c1-8-6-12(3,14)7-11(13)9(2)4-5-10(8)11/h8-10,13H,4-7H2,1-3H3/t8-,9+,10-,11+,12?/m1/s1

InChI Key

WNNYIIINIZJRMW-OGZKGVCFSA-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
Kopsia dasyrachis	Plant	KNApSAcK

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
Trialkyl amine oxide
Tertiary alcohol
Cyclic alcohol
Azacycle
Trisubstituted n-oxide
N-oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Alcohol
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	-0.76	ALOGPS
logP	0.28	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	2.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.11 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.31 m³·mol⁻¹	ChemAxon
Polarizability	22.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

C00039559

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15489797

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Kinabalurine G (NP0076752)

MOL for NP0076752 ((+)-Kinabalurine G)

3D MOL for NP0076752 ((+)-Kinabalurine G)

3D SDF for NP0076752 ((+)-Kinabalurine G)

3D-SDF for NP0076752 ((+)-Kinabalurine G)

PDB for NP0076752 ((+)-Kinabalurine G)

3D PDB for NP0076752 ((+)-Kinabalurine G)

SMILES for NP0076752 ((+)-Kinabalurine G)

INCHI for NP0076752 ((+)-Kinabalurine G)

Structure for NP0076752 ((+)-Kinabalurine G)

3D Structure for NP0076752 ((+)-Kinabalurine G)