NP-MRD: Showing NP-Card for affinine (NP0319276)

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Record Information

Version

2.0

Created at

2022-09-11 20:13:35 UTC

Updated at

2022-09-11 20:13:35 UTC

NP-MRD ID

NP0319276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

affinine

Description

Affinine belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton. affinine is found in Apis cerana, Tabernaemontana catharinensis and Tabernaemontana pachysiphon. affinine was first documented in 2008 (PMID: 18797794). Based on a literature review a small amount of articles have been published on Affinine (PMID: 30599414) (PMID: 23983637) (PMID: 31140017).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.3377    1.7177   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    1.2988    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918    0.5451    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    0.1082    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    0.2103    1.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    0.0530    3.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -0.9855    0.9161 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9194   -1.0525    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -0.1557   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.7169   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    1.2638   -1.5970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    0.7862   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    1.0645   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    0.4376   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -0.4454    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392   -0.7047    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -0.0837    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    1.0633   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    1.3201   -3.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.1813   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.0817   -0.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3650   -1.1552   -0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8227   -2.0710   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -3.3930   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    2.0256   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    0.9642   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    2.6786   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    1.6226    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    0.7621    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -0.9476    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.1593    3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.8508    3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.9710    3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -1.8103    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -2.1021    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243   -0.8383    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    1.9414   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    1.7681   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544    0.6694   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9045   -0.9199    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -1.3926    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    2.0786   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.5729   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -0.3140   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -1.7413    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -2.2186   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -1.8253   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -3.8144   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21  3  1  0
 22  7  1  0
 17  9  1  0
 17 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  1
 23 46  1  0
 23 47  1  0
 24 48  1  0
M  END


  Mrv1652309112222132D          

 24 27  0  0  1  0            999 V2000
   -0.5460    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -1.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.7825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3878   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    1.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    0.5620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2296   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    1.1009    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  3  1  1  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\CN(C)[C@@H]2CC3=C(NC4=CC=CC=C34)C(=O)C[C@H]1C2CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-/m1/s1

> <INCHI_KEY>
PXFBZOLANLWPMH-SMLHJDAJSA-N

> <FORMULA>
C20H24N2O2

> <MOLECULAR_WEIGHT>
324.424

> <EXACT_MASS>
324.183778021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57350084405092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,14S,15E)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-one

> <JCHEM_LOGP>
1.776306012333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.406065215671617

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.405975542990667

> <JCHEM_PKA_STRONGEST_BASIC>
7.0244588954168306

> <JCHEM_POLAR_SURFACE_AREA>
56.33

> <JCHEM_REFRACTIVITY>
96.85309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,14S,15E)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      -1.019   2.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.133   1.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.140   0.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.051  -1.321   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.325  -2.135   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.239  -3.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.828  -1.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.457  -1.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.579  -0.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.503   1.399   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.943   1.947   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.908   0.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.446   0.661   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.140  -0.713   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.297  -2.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.760  -1.916   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.065  -0.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.312   2.428   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.762   3.901   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.716   2.238   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.590   1.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.295  -0.163   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.676   0.518   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.776   2.055   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   12                                                  
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21    7   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Value	Source
17-Hydroxyvobasan-3-one	Kegg

Chemical Formula

C₂₀H₂₄N₂O₂

Average Mass

324.4240 Da

Monoisotopic Mass

324.18378 Da

IUPAC Name

(1R,14S,15E)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-one

Traditional Name

(1R,14S,15E)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-one

CAS Registry Number

Not Available

SMILES

C\C=C1\CN(C)[C@@H]2CC3=C(NC4=CC=CC=C34)C(=O)C[C@H]1C2CO

InChI Identifier

InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-/m1/s1

InChI Key

PXFBZOLANLWPMH-SMLHJDAJSA-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

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633
Tabernaemontana catharinensis	LOTUS Database	35616633
Tabernaemontana pachysiphon	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Vobasan alkaloids

Sub Class

Not Available

Direct Parent

Vobasan alkaloids

Alternative Parents

Substituents

Vobasan skeleton
3-alkylindole
Indole
Indole or derivatives
Aryl alkyl ketone
Aryl ketone
Aralkylamine
Piperidine
Benzenoid
1,3-aminoalcohol
Heteroaromatic compound
Pyrrole
Ketone
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alkaloid (CHEBI:2502 )

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	1.78	ChemAxon
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	7.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	56.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.85 m³·mol⁻¹	ChemAxon
Polarizability	36.57 Å³	ChemAxon
Number of Rings	4	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

C00001675

Chemspider ID

4444714

KEGG Compound ID

C09021

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Affinine

METLIN ID

Not Available

PubChem Compound

5281345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rosales PF, Marinho FF, Gower A, Chiarello M, Canci B, Roesch-Ely M, Paula FR, Moura S: Bio-guided search of active indole alkaloids from Tabernaemontana catharinensis: Antitumour activity, toxicity in silico and molecular modelling studies. Bioorg Chem. 2019 Apr;85:66-74. doi: 10.1016/j.bioorg.2018.12.016. Epub 2018 Dec 15. [PubMed:30599414 ]
Nicola C, Salvador M, Gower AE, Moura S, Echeverrigaray S: Chemical constituents antioxidant and anticholinesterasic activity of Tabernaemontana catharinensis. ScientificWorldJournal. 2013 Jul 28;2013:519858. doi: 10.1155/2013/519858. eCollection 2013. [PubMed:23983637 ]
Amelia P, Nugroho AE, Hirasawa Y, Kaneda T, Tougan T, Horii T, Morita H: Two new sarpagine-type indole alkaloids and antimalarial activity of 16-demethoxycarbonylvoacamine from Tabernaemontana macrocarpa Jack. J Nat Med. 2019 Sep;73(4):820-825. doi: 10.1007/s11418-019-01317-4. Epub 2019 May 28. [PubMed:31140017 ]
Vieira IJ, Medeiros WL, Monnerat CS, Souza JJ, Mathias L, Braz-Filho R, Pinto AC, Sousa PM, Rezende CM, Epifanio Rde A: Two fast screening methods (GC-MS and TLC-ChEI assay) for rapid evaluation of potential anticholinesterasic indole alkaloids in complex mixtures. An Acad Bras Cienc. 2008 Sep;80(3):419-26. doi: 10.1590/s0001-37652008000300003. [PubMed:18797794 ]
LOTUS database [Link]

Showing NP-Card for affinine (NP0319276)

MOL for NP0319276 (affinine)

3D MOL for NP0319276 (affinine)

3D SDF for NP0319276 (affinine)

3D-SDF for NP0319276 (affinine)

PDB for NP0319276 (affinine)

3D PDB for NP0319276 (affinine)

SMILES for NP0319276 (affinine)

INCHI for NP0319276 (affinine)

Structure for NP0319276 (affinine)

3D Structure for NP0319276 (affinine)