NP-MRD: Showing NP-Card for Okanin (NP0054669)

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Record Information

Version

2.0

Created at

2022-04-28 00:57:11 UTC

Updated at

2022-04-28 00:57:11 UTC

NP-MRD ID

NP0054669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Okanin

Description

Okanin belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, okanin is considered to be a flavonoid. Okanin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Okanin is found in Abies pindrow , Acacia confusa, Acacia harpophylla, Acacia pendula, Acacia spp. , Albizia adianthifolia , Baeria chrysostoma, Bidens frondosa , Bidens pilosa, Bidens sp., Coreopsis maritima, Coreopsis tinctoria, Coreopsis wrightii, Cylicodiscus gabunensis , Kyllinga brevifolia and Lasthenia californica. Okanin was first documented in 2020 (PMID: 32908778). Based on a literature review a small amount of articles have been published on okanin (PMID: 35169829) (PMID: 33787148) (PMID: 34880597) (PMID: 33267705).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.8778    1.5792    2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.7381    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    0.3914    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    0.9189    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    0.5742   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.2949   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.5918   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -0.0024   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -0.2587   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130    0.8572   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    1.4687   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    1.1672    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    0.2566    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.7219    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    0.2825    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -0.6038    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -1.0335    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.0817   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -1.9932   -1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -0.6478    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -1.1238   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -0.2905   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.6182    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.7894   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -1.2757   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -0.8763   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    2.1179    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639    1.8625    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    1.4288    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    0.6901    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5660   -1.6899   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -2.3547   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -1.7655   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 13  1  0
 13 20  2  0
 20 21  1  0
 20 18  1  0
 18 19  1  0
 18 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
 14 13  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
  4 23  1  0
  3 22  1  0
 21 33  1  0
 19 32  1  0
 17 31  1  0
 15 30  1  0
 14 29  1  0
  6 24  1  0
  7 25  1  0
M  END


  Mrv1652304282202572D          

 21 22  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(O)C=C(\C=C\C(=O)C2=C(O)C(O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+

> <INCHI_KEY>
GSBNFGRTUCCBTK-DAFODLJHSA-N

> <FORMULA>
C15H12O6

> <MOLECULAR_WEIGHT>
288.255

> <EXACT_MASS>
288.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.45454529035473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
3.0224987006666666

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.676213827360993

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.343731155880309

> <JCHEM_PKA_STRONGEST_BASIC>
-6.304198207684807

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
76.78150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
okanin

> <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       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19    3                                                            
CONECT   20    2                                                            
CONECT   21    1                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Value	Source
3,4,2',3',4'-Pentahydroxy-trans-chalcone	ChEBI

Chemical Formula

C₁₅H₁₂O₆

Average Mass

288.2550 Da

Monoisotopic Mass

288.06339 Da

IUPAC Name

(2E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one

Traditional Name

okanin

CAS Registry Number

Not Available

SMILES

OC1=C(O)C=C(\C=C\C(=O)C2=C(O)C(O)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+

InChI Key

GSBNFGRTUCCBTK-DAFODLJHSA-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
Abies pindrow	Plant	KNApSAcK
Acacia confusa	LOTUS Database	35616633
Acacia harpophylla	LOTUS Database	35616633
Acacia pendula	LOTUS Database	35616633
Acacia spp.	Plant	KNApSAcK
Albizia adianthifolia	Plant	KNApSAcK
Baeria chrysostoma	Plant	KNApSAcK
Bidens frondosa	Plant	KNApSAcK
Bidens pilosa	LOTUS Database	35616633
Bidens sp.	Plant	KNApSAcK
Coreopsis maritima	Plant	KNApSAcK
Coreopsis tinctoria	Plant	KNApSAcK
Coreopsis wrightii	LOTUS Database	35616633
Cylicodiscus gabunensis	Plant	KNApSAcK
Kyllinga brevifolia	Plant	KNApSAcK
Lasthenia californica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
5-unsubstituted pyrrogallol
Benzenetriol
Pyrogallol derivative
Benzoyl
Catechol
Aryl ketone
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Vinylogous acid
Enone
Alpha,beta-unsaturated ketone
Ketone
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenetriol (CHEBI:7734 )
chalcones (CHEBI:7734 )
chalcones (C08724 )
Chalcones and dihydrochalcones (C08724 )
Chalcones and dihydrochalcones (LMPK12120181 )

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	2.27	ALOGPS
logP	3.02	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.78 m³·mol⁻¹	ChemAxon
Polarizability	28.45 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

C00006969

Chemspider ID

4444680

KEGG Compound ID

C08724

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Okanin

METLIN ID

Not Available

PubChem Compound

5281294

PDB ID

Not Available

ChEBI ID

7734

Good Scents ID

Not Available

References

General References

Long T, Xu Y, Kong W, Xiao WP, Xu LY: Simultaneous Determination and Comparison of Phenolic Bioactives among Three Main Kinds of Edible Chrysanthemums. J Chromatogr Sci. 2022 Jun 6;60(5):465-471. doi: 10.1093/chromsci/bmac009. [PubMed:35169829 ]
Luo L, Zhang YS, Liu XY, Wang SZ, Li ZM, Yao XC: [Study on rat intestinal absorption characteristics of total flavonoids from Coreopsis tinctoria]. Zhongguo Zhong Yao Za Zhi. 2021 Mar;46(6):1490-1497. doi: 10.19540/j.cnki.cjcmm.20200706.202. [PubMed:33787148 ]
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Showing NP-Card for Okanin (NP0054669)

MOL for NP0054669 (Okanin)

3D MOL for NP0054669 (Okanin)

3D SDF for NP0054669 (Okanin)

3D-SDF for NP0054669 (Okanin)

PDB for NP0054669 (Okanin)

3D PDB for NP0054669 (Okanin)

SMILES for NP0054669 (Okanin)

INCHI for NP0054669 (Okanin)

Structure for NP0054669 (Okanin)

3D Structure for NP0054669 (Okanin)