NP-MRD: Showing NP-Card for Triangularine (NP0051188)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-27 22:35:54 UTC

Updated at

2022-04-27 22:35:54 UTC

NP-MRD ID

NP0051188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triangularine

Description

Triangularine belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Triangularine is found in Alkanna orientalis, Alkanna tinctoria , Aristolochia triangularis, Senecio sylvaticus, Senecio triangularis and Symphytum asperum. Triangularine was first documented in 2020 (PMID: 32479498). Based on a literature review very few articles have been published on triangularine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    2.8873   -0.1500    1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -1.4662    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -2.0241    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -3.3452    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -1.3619   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -1.9105   -0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.1345   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    0.4548   -1.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6265    0.5154   -2.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    1.9069   -3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    2.6779   -2.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    2.7602   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    2.9165    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    2.3391   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    2.3306    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.1287    1.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    0.2195    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.4665   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.0496    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -1.9021    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -1.6791   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -1.3695    2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -0.4370    3.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860    1.8085   -1.4434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6632    0.1524    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    0.6033    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -0.1712    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -1.9751    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -3.2599    2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -4.1245    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -3.6459    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.2214   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -0.2064   -3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    0.3973   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    1.9556   -4.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    2.2290   -3.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    3.6740   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    1.9080   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    3.4080    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    2.9392    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    2.9249    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -2.8712    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -1.5746   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -2.5813   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -0.7805   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -1.4235    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -2.3480    2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    0.2924    3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    2.0047   -2.0214 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 22  1  0
 22 23  1  0
 19 20  2  0
 20 21  1  0
 14 24  1  0
 24  8  1  0
 24 11  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
  4 31  1  0
  8 32  1  6
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 24 49  1  6
M  END


  Mrv1652304282200352D          

 24 25  0  0  1  0            999 V2000
    0.7846   -1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -3.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828   -2.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -1.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)C(\CO)=C/C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1

> <INCHI_KEY>
GOENJWUGVSLZDQ-NCLHDQKXSA-N

> <FORMULA>
C18H25NO5

> <MOLECULAR_WEIGHT>
335.4

> <EXACT_MASS>
335.173272909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.68479620948798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.9714205470000001

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.886271866253885

> <JCHEM_PKA_STRONGEST_BASIC>
7.165408236202635

> <JCHEM_POLAR_SURFACE_AREA>
76.07

> <JCHEM_REFRACTIVITY>
92.3578

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triangularine

> <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       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.465  -0.476   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.905  -1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.476  -3.956   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.982  -4.277   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.458  -5.741   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.428  -6.886   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.964  -6.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.440  -7.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.410  -8.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.995  -4.917   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.501  -5.237   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.405  -3.956   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.942  -3.132   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.894  -6.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.924  -4.917   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
CONECT    1    2    5   17                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    1   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
6-Angelyl-9-sarracinylretronecine	ChEBI

Chemical Formula

C₁₈H₂₅NO₅

Average Mass

335.4000 Da

Monoisotopic Mass

335.17327 Da

IUPAC Name

[(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate

Traditional Name

triangularine

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)C(\CO)=C/C)[C@H]12

InChI Identifier

InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1

InChI Key

GOENJWUGVSLZDQ-NCLHDQKXSA-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
Alkanna orientalis	LOTUS Database	35616633
Alkanna tinctoria	Plant	KNApSAcK
Aristolochia triangularis	Plant	KNApSAcK
Senecio sylvaticus	LOTUS Database	35616633
Senecio triangularis	Plant	KNApSAcK
Symphytum asperum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Alkaloid or derivatives
Pyrrolizine
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Hydroxy acid
Fatty acyl
N-alkylpyrrolidine
Pyrrolidine
Pyrroline
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

pyrrolizines (CHEBI:9672 )
but-2-enoate ester (CHEBI:9672 )
Pyrrolizidine alkaloids (C10410 )

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	2.04	ALOGPS
logP	1.97	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.89	ChemAxon
pKa (Strongest Basic)	7.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.36 m³·mol⁻¹	ChemAxon
Polarizability	35.68 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

C00002124

Chemspider ID

4445069

KEGG Compound ID

C10410

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281755

PDB ID

Not Available

ChEBI ID

9672

Good Scents ID

Not Available

References

General References

Semerdjieva I, Petrova G, Yankova-Tsvetkova E, Doncheva T, Kostova N, Nikolova R, Zheljazkov VD: Genetic diversity, reproductive capacity and alkaloids content in three endemic Alkanna species. PLoS One. 2020 Jun 1;15(6):e0233516. doi: 10.1371/journal.pone.0233516. eCollection 2020. [PubMed:32479498 ]

Showing NP-Card for Triangularine (NP0051188)

MOL for NP0051188 (Triangularine)

3D MOL for NP0051188 (Triangularine)

3D SDF for NP0051188 (Triangularine)

3D-SDF for NP0051188 (Triangularine)

PDB for NP0051188 (Triangularine)

3D PDB for NP0051188 (Triangularine)

SMILES for NP0051188 (Triangularine)

INCHI for NP0051188 (Triangularine)

Structure for NP0051188 (Triangularine)

3D Structure for NP0051188 (Triangularine)