NP-MRD: Showing NP-Card for (2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium (NP0316241)

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Record Information

Version

2.0

Created at

2022-09-11 15:18:20 UTC

Updated at

2022-09-11 15:18:20 UTC

NP-MRD ID

NP0316241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium

Description

(2S)-2-carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olate belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. (2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium is found in Beta vulgaris, Opuntia ficus-indica, Phytolacca americana, Portulaca pilosa and Hylocereus monacanthus. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots (2S)-2-carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

6325438
  Mrv0541 02271202112D          

 39 42  0  0  1  0            999 V2000
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    3.5220    0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1767    4.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    3.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1878    2.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    3.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
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  2 26  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 38  1  6  0  0  0
 36 37  2  0  0  0  0
 37 39  1  0  0  0  0
M  CHG  2   8  -1  14   1
M  END

     RDKit          3D

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M  CHG  2   9   1  33  -1
M  END

6325438
  Mrv0541 02271202112D          

 39 42  0  0  1  0            999 V2000
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    8.5733    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6369    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20  2  1  6  0  0  0
  2 26  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  1  0  0  0
 18  5  1  1  0  0  0
  6 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
 10 38  1  0  0  0  0
 11 38  2  0  0  0  0
 12 39  1  0  0  0  0
 13 39  2  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 30  2  0  0  0  0
 15 35  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  6  0  0  0
 21 22  1  0  0  0  0
 21 31  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 38  1  6  0  0  0
 36 37  2  0  0  0  0
 37 39  1  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
> <DATABASE_ID>
NP0316241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1

> <INCHI_KEY>
DHHFDKNIEVKVKS-RYGANQNKSA-N

> <FORMULA>
C24H26N2O13

> <MOLECULAR_WEIGHT>
550.4688

> <EXACT_MASS>
550.143488928

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
52.47548870943093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-5.378662464471747

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1284583316632983

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4553895880973071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395365880728

> <JCHEM_POLAR_SURFACE_AREA>
249.37999999999997

> <JCHEM_REFRACTIVITY>
149.70579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6325438                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       7.908  -4.969   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.574  -2.659   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.907  -7.279   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.574  -8.819   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.907  -4.199   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.242  -8.819   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.574   0.421   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.242  -2.453   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      15.242   0.215   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.397   8.586   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.411   6.805   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      19.017   4.318   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.467   6.929   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      12.033   0.120   0.000  0.00  0.00           N+1
HETATM   15  N   UNK     0      15.453   6.293   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.241  -6.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -7.279   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.241  -4.969   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.908  -6.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.574  -4.199   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.932  -1.119   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.033  -2.358   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.576  -1.889   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.576  -0.349   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.242  -7.279   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.908  -1.889   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.242  -2.659   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.242   0.421   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.908  -0.349   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.511   1.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.472  -1.119   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.018   1.902   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.497   3.366   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.468   4.512   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.946   5.976   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.003   3.683   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.482   5.147   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.918   7.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.989   5.465   0.000  0.00  0.00           C+0
CONECT    1   19   20                                                       
CONECT    2   20   26                                                       
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   25                                                            
CONECT    7   29                                                            
CONECT    8   31                                                            
CONECT    9   31                                                            
CONECT   10   38                                                            
CONECT   11   38                                                            
CONECT   12   39                                                            
CONECT   13   39                                                            
CONECT   14   21   24   30                                                  
CONECT   15   35   37                                                       
CONECT   16    3   17   18                                                  
CONECT   17    4   16   19                                                  
CONECT   18    5   16   20                                                  
CONECT   19    1   17   25                                                  
CONECT   20    1    2   18                                                  
CONECT   21   14   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   14   23   28                                                  
CONECT   25    6   19                                                       
CONECT   26    2   27   29                                                  
CONECT   27   23   26                                                       
CONECT   28   24   29                                                       
CONECT   29    7   26   28                                                  
CONECT   30   14   32                                                       
CONECT   31    8    9   21                                                  
CONECT   32   30   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   15   34   38                                                  
CONECT   36   33   37                                                       
CONECT   37   15   36   39                                                  
CONECT   38   10   11   35                                                  
CONECT   39   12   13   37                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-Carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1-indol-1-ylium-6-olic acid	Generator
(2S)-2-Carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olic acid	Generator

Chemical Formula

C₂₄H₂₆N₂O₁₃

Average Mass

550.4688 Da

Monoisotopic Mass

550.14349 Da

IUPAC Name

(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

Traditional Name

(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1

InChI Key

DHHFDKNIEVKVKS-RYGANQNKSA-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
Beta vulgaris	LOTUS Database	35616633
Opuntia ficus-indica	LOTUS Database	35616633
Phytolacca americana	LOTUS Database	35616633
Portulaca pilosa	LOTUS Database	35616633
Selenicereus monacanthus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Betalains

Sub Class

Betacyanins and derivatives

Direct Parent

Betacyanins and derivatives

Alternative Parents

Substituents

Betacyanin
Phenolic glycoside
Hexose monosaccharide
Indolecarboxylic acid
Indolecarboxylic acid derivative
O-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
D-alpha-amino acid
Tricarboxylic acid or derivatives
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Tetrahydropyridine
Oxane
Monosaccharide
Benzenoid
Hydropyridine
Amino acid
Carboxylic acid salt
Secondary alcohol
Amino acid or derivatives
Shiff base
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic salt
Carbonyl group
Alcohol
Organic zwitterion
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:5985 )
betalain (CHEBI:5985 )
Betacyanins (C08551 )

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	0.21	ALOGPS
logP	-5.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.71 m³·mol⁻¹	ChemAxon
Polarizability	52.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00001593

Chemspider ID

Not Available

KEGG Compound ID

C08551

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441621

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium (NP0316241)

MOL for NP0316241 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D MOL for NP0316241 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D SDF for NP0316241 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D-SDF for NP0316241 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

PDB for NP0316241 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D PDB for NP0316241 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

SMILES for NP0316241 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

INCHI for NP0316241 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

Structure for NP0316241 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D Structure for NP0316241 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)