NP-MRD: Showing NP-Card for Himbadine (NP0140816)

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Record Information

Version

2.0

Created at

2022-06-29 21:53:18 UTC

Updated at

2022-06-29 21:53:18 UTC

NP-MRD ID

NP0140816

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Himbadine

Description

Himbadine 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 Himbadine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 59  0  0  0  0  0  0  0  0999 V2000
    5.3552    1.1691   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491    0.3526   -0.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6302   -0.5173   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -0.8113   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.7779    0.5691 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0192    0.6349    1.0925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7280    1.3578    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    0.5153    1.3743 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0381   -0.6801    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.5009    0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9435   -2.7839    1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.4067    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -2.1816   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -1.6657   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -2.1170   -2.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -0.6790   -1.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4674   -1.1319   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045    0.1031   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179    0.7486    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    0.9620    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -0.2892    0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1133   -0.0678    0.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1544    1.2367    0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    2.3908   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803    1.5429   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766    0.5216   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.9985    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -0.2858    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -0.1062   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -1.4869   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.0948   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.8567   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.3358    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    0.6449    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    1.5469   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352    2.3577    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    1.1874    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -1.2059    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.5074    2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -2.7977    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -3.1628   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    0.2546   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854   -1.5745   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -1.8057   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3529   -0.1836   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1785    0.8568   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949    0.1879    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    1.7743    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    1.7552   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.2840    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -1.1486    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.5649   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    2.8062   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    3.1926    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    2.2150   -1.2331 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 23  2  1  0
 10  5  1  0
 22 12  1  0
 22  8  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  1
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  1
 22 52  1  6
 24 53  1  0
 24 54  1  0
 24 55  1  0
M  END


  Mrv1652306292223532D          

 24 28  0  0  1  0            999 V2000
    8.1445    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425    2.7988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4669    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650    1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    1.9319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0142    2.7565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7162    3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    4.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    3.0443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7767    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    1.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5997    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    1.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1272    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160    3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    2.3280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2199    2.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6164    0.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 13  1  1  0  0  0
 12 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@H]2[C@H](C[C@@H]3C[C@@]2(O)C2=CC(=O)[C@H]4CCCC[C@@H]4[C@@H]32)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO2/c1-12-7-8-16-18(22(12)2)9-13-11-21(16,24)17-10-19(23)14-5-3-4-6-15(14)20(13)17/h10,12-16,18,20,24H,3-9,11H2,1-2H3/t12-,13-,14+,15+,16+,18+,20-,21+/m1/s1

> <INCHI_KEY>
ATJYANLRBFNIEG-FBMLLKETSA-N

> <FORMULA>
C21H31NO2

> <MOLECULAR_WEIGHT>
329.484

> <EXACT_MASS>
329.235479242

$$$$

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      15.203   6.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.893   5.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.938   3.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.628   2.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.272   3.606   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.227   5.146   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.537   5.955   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.491   7.494   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.995   6.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.504   5.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.917   3.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.097   2.611   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.586   2.909   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.757   1.611   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.218   1.681   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.389   0.384   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.509   3.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.971   3.118   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.262   4.485   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.091   5.782   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.630   5.713   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.339   4.346   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.877   4.276   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.484   1.120   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11    5   13   24                                             
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   10   13                                                  
CONECT   24   12                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₁NO₂

Average Mass

329.4840 Da

Monoisotopic Mass

329.23548 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@H]2[C@H](C[C@@H]3C[C@@]2(O)C2=CC(=O)[C@H]4CCCC[C@@H]4[C@@H]32)N1C

InChI Identifier

InChI=1S/C21H31NO2/c1-12-7-8-16-18(22(12)2)9-13-11-21(16,24)17-10-19(23)14-5-3-4-6-15(14)20(13)17/h10,12-16,18,20,24H,3-9,11H2,1-2H3/t12-,13-,14+,15+,16+,18+,20-,21+/m1/s1

InChI Key

ATJYANLRBFNIEG-FBMLLKETSA-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
Cyclohexenone
Piperidine
Cyclic alcohol
Tertiary alcohol
Ketone
Tertiary amine
Tertiary aliphatic amine
Azacycle
Amine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
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

84400567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101306736

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Himbadine (NP0140816)

MOL for NP0140816 (Himbadine)

3D MOL for NP0140816 (Himbadine)

3D SDF for NP0140816 (Himbadine)

3D-SDF for NP0140816 (Himbadine)

PDB for NP0140816 (Himbadine)

3D PDB for NP0140816 (Himbadine)

SMILES for NP0140816 (Himbadine)

INCHI for NP0140816 (Himbadine)

Structure for NP0140816 (Himbadine)

3D Structure for NP0140816 (Himbadine)