NP-MRD: Showing NP-Card for Robinetinidin chloride (NP0140142)

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Record Information

Version

2.0

Created at

2022-06-29 20:47:58 UTC

Updated at

2022-06-29 20:47:58 UTC

NP-MRD ID

NP0140142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Robinetinidin chloride

Description

Robinetinidin chloride belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Based on a literature review very few articles have been published on Robinetinidin chloride.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.1663    2.3778   -0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    1.3147   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514    0.0979   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -0.9594    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -0.8183    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -1.8630    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -1.6525    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -2.7393    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -0.4415   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -0.1358   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -1.0224    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -0.6724   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -1.5979    0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    0.6093   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    1.0089   -0.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.5291   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    2.8507   -1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    1.1587   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.5543   -0.3131 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.0653    0.3951   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    1.4625   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
   -4.8219    3.3026   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509    0.0146   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -1.9152    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -2.8254    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -3.6507    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -2.0483    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -2.5517    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    0.4243   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    3.4871   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    1.8868   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    2.4194   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 21  2  0
 21 20  1  0
 20 19  2  0
 19  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  3  2  1  0
 18 10  1  0
  5 20  1  0
  1 23  1  0
 21 33  1  0
  8 27  1  0
  6 26  1  0
  4 25  1  0
  3 24  1  0
 11 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
M  CHG  2  19   1  22  -1
M  END


  Mrv1652306292222472D          

 22 23  0  0  0  0            999 V2000
   -2.0754   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.2161    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    1.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    2.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 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
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  CHG  2   6   1  22  -1
M  END
> <DATABASE_ID>
NP0140142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].OC1=CC2=[O+]C(=C(O)C=C2C=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6.ClH/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8;/h1-6H,(H4-,16,17,18,19,20);1H

> <INCHI_KEY>
SSFSVCKWRJIXDS-UHFFFAOYSA-N

> <FORMULA>
C15H11ClO6

> <MOLECULAR_WEIGHT>
322.7

> <EXACT_MASS>
322.0244158

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.11919160216583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium chloride

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
3.050299999999999

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.418055185478836

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9210532244597935

> <JCHEM_PKA_STRONGEST_BASIC>
-5.683506836253831

> <JCHEM_POLAR_SURFACE_AREA>
114.29000000000002

> <JCHEM_REFRACTIVITY>
84.1131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium chloride

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.874  -2.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.208  -1.907   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.208  -0.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.874   0.403   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.540  -0.367   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.207   0.403   0.000  0.00  0.00           O+1
HETATM    7  C   UNK     0       0.127  -0.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.127  -1.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.207  -2.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.540  -1.907   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.461  -2.677   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.461   0.403   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.461   1.943   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.794   2.713   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.128   1.943   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.128   0.403   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.794  -0.367   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.462  -0.367   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.462   2.713   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.794   4.253   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.541   0.403   0.000  0.00  0.00           O+0
HETATM   22 Cl   UNK     0       9.862   0.000   0.000  0.00  0.00          Cl-1
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5    1                                                  
CONECT   11    8                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20   14                                                            
CONECT   21    3                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₁ClO₆

Average Mass

322.7000 Da

Monoisotopic Mass

322.02442 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[Cl-].OC1=CC2=[O+]C(=C(O)C=C2C=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C15H10O6.ClH/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8;/h1-6H,(H4-,16,17,18,19,20);1H

InChI Key

SSFSVCKWRJIXDS-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, 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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Hydroxyflavonoids

Direct Parent

7-hydroxyflavonoids

Alternative Parents

Substituents

3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organooxygen compound
Organic salt
Organic oxygen compound
Organic chloride salt
Organic zwitterion
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16498845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Robinetinidin

METLIN ID

Not Available

PubChem Compound

16212723

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Robinetinidin chloride (NP0140142)

MOL for NP0140142 (Robinetinidin chloride)

3D MOL for NP0140142 (Robinetinidin chloride)

3D SDF for NP0140142 (Robinetinidin chloride)

3D-SDF for NP0140142 (Robinetinidin chloride)

PDB for NP0140142 (Robinetinidin chloride)

3D PDB for NP0140142 (Robinetinidin chloride)

SMILES for NP0140142 (Robinetinidin chloride)

INCHI for NP0140142 (Robinetinidin chloride)

Structure for NP0140142 (Robinetinidin chloride)

3D Structure for NP0140142 (Robinetinidin chloride)