NP-MRD: Showing NP-Card for N-Demethyl-alpha-obscurine (NP0140905)

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Record Information

Version

2.0

Created at

2022-06-29 21:57:50 UTC

Updated at

2022-06-29 21:57:50 UTC

NP-MRD ID

NP0140905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Demethyl-alpha-obscurine

Description

N-Demethyl-alpha-obscurine belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. N-Demethyl-alpha-obscurine was first documented in 2019 (PMID: 31109141). Based on a literature review very few articles have been published on N-Demethyl-alpha-obscurine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   -3.4389   -0.5831   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.7354   -1.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3321   -1.7628   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -1.2825    1.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5989   -1.7990    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -1.1257    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.1248   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    0.2499   -1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -0.5050   -2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.0225   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -0.9314   -0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -1.6461    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    0.7042   -0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3058    0.5666   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    2.0747   -0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    2.8035    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.2296    2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    0.7183    2.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    0.2219    1.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5247   -0.9623    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    0.4748   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533   -1.1689   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -1.1554   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -2.2479   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -2.5834   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -1.6666    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -2.8794    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -1.6863    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    0.1716   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    1.3395   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -1.3426   -2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    0.1797   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -2.4420    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    1.3747   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.8209   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    2.5280   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    3.8524    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    2.7899    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    2.5957    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.6430    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    0.3485    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.3908    3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    0.5747    1.1963 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14  2  1  0
 19  4  1  0
 12  6  1  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  3 24  1  0
  3 25  1  0
  4 26  1  1
  5 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  1
M  END

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.050  -0.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.903  -0.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.189  -1.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.656  -1.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.025  -1.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.495   0.376   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.790   1.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.624   3.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.162   2.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.867   1.597   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.405   1.522   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.033   0.302   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.324   2.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.046   1.511   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.075   0.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.366   0.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.557   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.309   2.647   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.132   3.191   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6                                                       
CONECT   13    7   14   15   19                                             
CONECT   14   13    2                                                       
CONECT   15   13    4   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

View in JSmol

Synonyms

Value	Source
N-Demethyl-a-obscurine	Generator
N-Demethyl-α-obscurine	Generator

Chemical Formula

C₁₆H₂₄N₂O

Average Mass

260.3810 Da

Monoisotopic Mass

260.18886 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@]3(C1)NCCC[C@H]23

InChI Identifier

InChI=1S/C16H24N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h10-12,17H,2-9H2,1H3,(H,18,19)/t10-,11+,12-,16-/m1/s1

InChI Key

SODGYLLKKFRBQO-AZKPJATDSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
1,7-phenanthroline
Delta amino acid or derivatives
Quinolidine
Tetrahydropyridine
Piperidine
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Secondary aliphatic amine
Secondary amine
Organic oxide
Carbonyl group
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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

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

62903647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46218452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma D, Gu X, Wang X, Liu Y, Di X: Pharmacokinetic Studies of Three Alkaloids in Rats After Intragastrical Administration of Lycopodii Herba Extract by LC-MS/MS. Molecules. 2019 May 19;24(10). pii: molecules24101930. doi: 10.3390/molecules24101930. [PubMed:31109141 ]

Showing NP-Card for N-Demethyl-alpha-obscurine (NP0140905)

MOL for NP0140905 (N-Demethyl-alpha-obscurine)

3D MOL for NP0140905 (N-Demethyl-alpha-obscurine)

3D SDF for NP0140905 (N-Demethyl-alpha-obscurine)

3D-SDF for NP0140905 (N-Demethyl-alpha-obscurine)

PDB for NP0140905 (N-Demethyl-alpha-obscurine)

3D PDB for NP0140905 (N-Demethyl-alpha-obscurine)

SMILES for NP0140905 (N-Demethyl-alpha-obscurine)

INCHI for NP0140905 (N-Demethyl-alpha-obscurine)

Structure for NP0140905 (N-Demethyl-alpha-obscurine)

3D Structure for NP0140905 (N-Demethyl-alpha-obscurine)