NP-MRD: Showing NP-Card for nareline (NP0207273)

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Record Information

Version

2.0

Created at

2022-09-05 03:49:15 UTC

Updated at

2022-09-05 03:49:15 UTC

NP-MRD ID

NP0207273

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nareline

Description

Nareline belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. nareline is found in Alstonia scholaris. nareline was first documented in 2009 (PMID: 19851925). Based on a literature review very few articles have been published on Nareline (PMID: 26136061).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205492D          

 26 31  0  0  1  0            999 V2000
   -0.8624   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4660    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -1.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -2.1119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9547   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -1.9582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8597   -1.7856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1450   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -2.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -3.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.4535    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 26  1  0  0  0  0
M  END

     RDKit          2D

 46 51  0  0  0  0  0  0  0  0999 V2000
   -4.6883    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336    2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    2.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    3.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -1.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -4.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    1.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846    3.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030    3.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -0.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -1.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -3.6808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    4.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    5.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    4.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    0.4838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    5.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    4.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807    6.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -4.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -6.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -5.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   -2.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 13  1  0
 26 18  1  0
  3 12  1  0
 26 21  1  0
 19 10  1  0
  4  9  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 13 39  1  1
 12 38  1  6
 11 36  1  0
 11 37  1  0
 10 35  1  6
  6 33  1  1
  7 34  1  0
  5 32  1  0
  4 31  1  0
  2 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END


  Mrv1652309052205492D          

 26 31  0  0  1  0            999 V2000
   -0.8624   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4660    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -1.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -2.1119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9547   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -1.9582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8597   -1.7856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1450   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -2.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -3.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.4535    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207273

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1[C@H]2C[C@H]3N4O[C@H](O)C(C4\C2=C\C)C11C3=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O4/c1-3-9-10-8-13-17-20(14(10)18(23)25-2,11-6-4-5-7-12(11)21-17)15-16(9)22(13)26-19(15)24/h3-7,10,13-16,19,24H,8H2,1-2H3/b9-3+/t10-,13+,14-,15?,16?,19-,20?/m0/s1

> <INCHI_KEY>
RTKCXWGAPBPXSB-WQEJXPQFSA-N

> <FORMULA>
C20H20N2O4

> <MOLECULAR_WEIGHT>
352.39

> <EXACT_MASS>
352.142307132

> <ALOGPS_LOGP>
2.06

> <ALOGPS_LOGS>
-2.88

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.610  -2.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.564  -1.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.938  -2.174   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.011  -1.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.917  -1.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.739   0.315   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.603   1.589   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.233  -0.087   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.650  -1.983   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.884  -3.942   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.782  -4.912   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.562  -3.655   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.471  -3.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.004  -4.778   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.367  -5.496   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.019  -5.962   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.551  -7.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.801  -2.538   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.460  -4.020   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.717  -5.029   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.990  -4.161   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.506  -4.428   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.497  -3.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.970  -1.802   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.454  -1.534   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.463  -2.713   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13    5   19   26                                             
CONECT   19   18   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   18                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀N₂O₄

Average Mass

352.3900 Da

Monoisotopic Mass

352.14231 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1[C@H]2C[C@H]3N4O[C@H](O)C(C4\C2=C\C)C11C3=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C20H20N2O4/c1-3-9-10-8-13-17-20(14(10)18(23)25-2,11-6-4-5-7-12(11)21-17)15-16(9)22(13)26-19(15)24/h3-7,10,13-16,19,24H,8H2,1-2H3/b9-3+/t10-,13+,14-,15?,16?,19-,20?/m0/s1

InChI Key

RTKCXWGAPBPXSB-WQEJXPQFSA-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
Alstonia Alstonia scholaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Ortho-oxazepine
Piperidine
Benzenoid
Isoxazolidine
Methyl ester
Carboxylic acid ester
Ketimine
N-organohydroxylamine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Imine
Organic oxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.06	ALOGPS
logS	-2.9	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027090

Chemspider ID

4947569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nareline

METLIN ID

Not Available

PubChem Compound

6443592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu L, Chen YY, Qin XJ, Wang B, Jin Q, Liu YP, Luo XD: Antibacterial monoterpenoid indole alkaloids from Alstonia scholaris cultivated in temperate zone. Fitoterapia. 2015 Sep;105:160-4. doi: 10.1016/j.fitote.2015.06.019. Epub 2015 Jun 30. [PubMed:26136061 ]
Jain L, Pandey MB, Singh S, Singh AK, Pandey VB: A new indole alkaloid from Alstonia scholaris. Nat Prod Res. 2009;23(17):1599-602. doi: 10.1080/14786410802547499. [PubMed:19851925 ]
LOTUS database [Link]

Showing NP-Card for nareline (NP0207273)

MOL for NP0207273 (nareline)

3D MOL for NP0207273 (nareline)

3D SDF for NP0207273 (nareline)

3D-SDF for NP0207273 (nareline)

PDB for NP0207273 (nareline)

3D PDB for NP0207273 (nareline)

SMILES for NP0207273 (nareline)

INCHI for NP0207273 (nareline)

Structure for NP0207273 (nareline)

3D Structure for NP0207273 (nareline)