NP-MRD: Showing NP-Card for Artonin T (NP0045485)

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Record Information

Version

2.0

Created at

2022-03-17 19:20:46 UTC

Updated at

2022-03-17 19:20:46 UTC

NP-MRD ID

NP0045485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Artonin T

Description

Lucuminoside, also known as lucumin or vicianin, belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Lucuminoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Lucuminoside has been detected, but not quantified in, fruits and mamey sapotes. Artonin T is found in Artocarpus integer. This could make lucuminoside a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061304542D          

 33 37  0  0  0  0            999 V2000
    4.8722   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -5.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -2.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -4.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 23  2  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31  5  1  0  0  0  0
 31 12  1  0  0  0  0
 32 17  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END


  Mrv0541 05061304542D          

 33 37  0  0  0  0            999 V2000
    4.8722   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -5.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -2.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -4.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 23  2  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31  5  1  0  0  0  0
 31 12  1  0  0  0  0
 32 17  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C2C(C3)C(C)(C)OC2=C(O)C(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O7/c1-11(2)6-7-13-21(28)20-18-15(26(3,4)33-25(18)23(13)30)10-14-22(29)19-16(27)8-12(31-5)9-17(19)32-24(14)20/h6,8-9,15,27-28,30H,7,10H2,1-5H3

> <INCHI_KEY>
WGHQJSXSGKUCQL-UHFFFAOYSA-N

> <FORMULA>
C26H26O7

> <MOLECULAR_WEIGHT>
450.4804

> <EXACT_MASS>
450.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
48.9971112743079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.709182548999999

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.257059990071021

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.208804163884341

> <JCHEM_PKA_STRONGEST_BASIC>
10.70316672948425

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
124.87519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.095  -1.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.762  -4.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.181   2.423   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.492   3.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.579  -9.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.427  -1.828   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.094  -2.599   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.243  -6.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.575  -6.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.570  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.761  -2.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.910  -7.218   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.241  -4.907   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.574  -4.910   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.906  -4.138   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.430  -2.600   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.905  -2.598   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.760  -0.290   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.237  -2.602   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.430   0.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.574  -4.135   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.432  -4.140   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.237  -1.827   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.094   0.479   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.912  -8.758   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.239  -4.142   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.860   2.080   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   31                                                            
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8   12   16                                                       
CONECT    9   12   17                                                       
CONECT   10   14   15                                                       
CONECT   11    1    2    6                                                  
CONECT   12    8    9   31                                                  
CONECT   13    7   21   23                                                  
CONECT   14   10   22   24                                                  
CONECT   15   10   18   26                                                  
CONECT   16    8   19   27                                                  
CONECT   17    9   19   32                                                  
CONECT   18   15   20   25                                                  
CONECT   19   16   17   22                                                  
CONECT   20   18   21   24                                                  
CONECT   21   13   20   28                                                  
CONECT   22   14   19   29                                                  
CONECT   23   13   25   30                                                  
CONECT   24   14   20   32                                                  
CONECT   25   18   23   33                                                  
CONECT   26    3    4   15   33                                             
CONECT   27   16                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31    5   12                                                       
CONECT   32   17   24                                                       
CONECT   33   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Value	Source
Lucumin	HMDB
Lucumine	HMDB
Vicianin	HMDB
5a,6-dihydro-1,3,8-Trihydroxy-10-methoxy-5,5-dimethyl-2-(3-methyl-2-butenyl)-5H,7H-benzofuro[3,4-BC]xanthen-7-one	HMDB

Chemical Formula

C₂₆H₂₆O₇

Average Mass

450.4804 Da

Monoisotopic Mass

450.16785 Da

IUPAC Name

8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

Traditional Name

8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

CAS Registry Number

161017-03-4

SMILES

COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C2C(C3)C(C)(C)OC2=C(O)C(CC=C(C)C)=C1O

InChI Identifier

InChI=1S/C26H26O7/c1-11(2)6-7-13-21(28)20-18-15(26(3,4)33-25(18)23(13)30)10-14-22(29)19-16(27)8-12(31-5)9-17(19)32-24(14)20/h6,8-9,15,27-28,30H,7,10H2,1-5H3

InChI Key

WGHQJSXSGKUCQL-UHFFFAOYSA-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
Artocarpus champeden	LOTUS Database	35616633
Artocarpus heterophyllus	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
Disaccharide
O-glycosyl compound
Monocyclic benzene moiety
Oxane
Benzenoid
Secondary alcohol
Polyol
Nitrile
Carbonitrile
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (R-VICIANIN )

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	4.66	ALOGPS
logP	4.71	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-8.2	ChemAxon
pKa (Strongest Basic)	10.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	124.88 m³·mol⁻¹	ChemAxon
Polarizability	49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon