NP-MRD: Showing NP-Card for Cirsimaritin (NP0045616)

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Record Information

Version

2.0

Created at

2022-03-17 19:32:49 UTC

Updated at

2022-03-17 19:32:49 UTC

NP-MRD ID

NP0045616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cirsimaritin

Description

Cirsimaritin is found in Abrus precatorius, Achillea erba-rotta, Achillea pseudopectinata, Achillea setacea, Achillea virescens, Ageratina adenophora, Ageratina ligustrina, Aloysia citrodora, Anthemis anthemiformis, Arnica discoidea, Arnica longifolia, Fridericia platyphylla, Artemisia annua , Artemisia campestris, Artemisia capillaris , Artemisia judaica, Artemisia mesatlantica, Artemisia scoparia., Artemisia vestita , Artemisia xanthochroa, Artemisia xerophytica, Baccharis eleagnoides, Baccharis genistelloides, Baccharis sagittalis, Brickellia californica, Bromelia pinguin, Centaurea brugueriana, Centaurea diffusa, Centaurea napifolia, Centaurea scoparia, Centaurea spinosa, Centaurea stoebe, Cheilanthes argentea, Cirsium arvense, Cirsium brevistylum, Cirsium japonicum, Cirsium rhinoceros, Cirsium rhothophilum, Citrus junos, Clerodendrum mandarinorum, Coleus aromaticus , Dicoma anomala, Digitalis ferruginea, Digitalis thapsi , Dubautia arborea, Eriodictyon californicum, Flourensia cernua, Flourensia laurifolia, Isodon enanderianus, Isodon eriocalyx, Layia hieracioides, Lepechinia caulescens, Leucocyclus formosus, Lippia dulcis TREV., Lippia origanoides, Lippia sidoides, Microtea debilis, Millingtonia hortensis, Notholaena rigida, Ocimum gratissimum, Ocimum tenuiflorum, Ocimum africanum, Ononis vaginalis, Origanum akhadarensis, Orthosiphon stamineus , Pechuel-loeschea leubnitziae, Inula montana, Pentzia calva, Peucephyllum schottii, Phyla dulcis, Plectranthus ecklonii Benth., Plectranthus fruticosus, Salvia columbariae , Salvia dorrii, Salvia lavandulaefolia, Salvia lavandulifolia , Salvia macrosiphon, Salvia mirzayana, Salvia nicolsoniana, Salvia palaestina, Salvia sapinae, Salvia sapinea, Salvia tomentosa, Salvia verbenaca , Salvia verticillata, Satureja cuneifolia, Schoenia cassiniana, Sideritis dasygnaphala, Sideritis leucantha, Sideritis sventenii, Stachys schtschegleevii, Stizolophus balsamita, Tecomella undulata, Teucrium fruticans, Teucrium heterophyllum, Teucrium japonicum, Teucrium kotschyanum, Teucrium massiliense, Teucrium polium , Teucrium ramosissimum, Thymus herba-barona, Thymus saturejoides, Trollius chinensis, Volkameria inermis and Wilkesia gymnoxiphium. Cirsimaritin was first documented in 2015 (PMID: 25537192).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221342D          

 23 25  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045616

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3

> <INCHI_KEY>
ZIIAJIWLQUVGHB-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.90593230193149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.6949119239999995

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.279708769909144

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.582236285625799

> <JCHEM_PKA_STRONGEST_BASIC>
-4.368719547142114

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
83.85940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cirsimaritin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15    2                                                       
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
4',5-Dihydroxy-6,7-dimethoxyflavone	ChEBI
7-Methylcapillarisin	ChEBI
Scrophulein	ChEBI
Cirsimaritin	KEGG
4',5-Dihydroxy-6,7-dimethoxy-flavone	MeSH
Skrofulein	MeSH

Chemical Formula

C₁₇H₁₄O₆

Average Mass

314.2895 Da

Monoisotopic Mass

314.07904 Da

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

Traditional Name

cirsimaritin

CAS Registry Number

6601-62-3

SMILES

COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3

InChI Key

ZIIAJIWLQUVGHB-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
Abrus precatorius	LOTUS Database	35616633
Achillea erba-rotta	LOTUS Database	35616633
Achillea pseudopectinata	LOTUS Database	35616633
Achillea setacea	LOTUS Database	35616633
Achillea virescens	LOTUS Database	35616633
Ageratina adenophora	LOTUS Database	35616633
Ageratina ligustrina	LOTUS Database	35616633
Aloysia citrodora	LOTUS Database	35616633
Aloysia triphylla	FooDB	PHENOL EXPLORER
Anthemis anthemiformis	LOTUS Database	35616633
Arnica discoidea	LOTUS Database	35616633
Arnica longifolia	LOTUS Database	35616633
Arrabidaea brachypoda	LOTUS Database	35616633
Artemisia annua	Plant	KNApSAcK
Artemisia campestris	LOTUS Database	35616633
Artemisia capillaris	Plant	KNApSAcK
Artemisia judaica	LOTUS Database	35616633
Artemisia mesatlantica	LOTUS Database	35616633
Artemisia scoparia.	Plant	KNApSAcK
Artemisia vestita	Plant	KNApSAcK
Artemisia xanthochroa	LOTUS Database	35616633
Artemisia xerophytica	LOTUS Database	35616633
Baccharis eleagnoides	Plant	KNApSAcK
Baccharis genistelloides	LOTUS Database	35616633
Baccharis sagittalis	LOTUS Database	35616633
Brickellia californica	Plant	KNApSAcK
Bromelia pinguin	LOTUS Database	35616633
Centaurea brugueriana	LOTUS Database	35616633
Centaurea diffusa	LOTUS Database	35616633
Centaurea napifolia	LOTUS Database	35616633
Centaurea scoparia	LOTUS Database	35616633
Centaurea spinosa	LOTUS Database	35616633
Centaurea stoebe	LOTUS Database	35616633
Cheilanthes argentea	Plant	KNApSAcK
Cirsium arvense	LOTUS Database	35616633
Cirsium brevistylum	Plant	KNApSAcK
Cirsium japonicum	LOTUS Database	35616633
Cirsium rhinoceros	LOTUS Database	35616633
Cirsium rhothophilum	LOTUS Database	35616633
Citrus junos	LOTUS Database	35616633
Citrus reticulata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Clerodendrum mandarinorum	LOTUS Database	35616633
Coleus aromaticus	Plant	KNApSAcK
Dicoma anomala	LOTUS Database	35616633
Digitalis ferruginea	LOTUS Database	35616633
Digitalis thapsi	Plant	KNApSAcK
Dubautia arborea	LOTUS Database	35616633
Eriodictyon californicum	LOTUS Database	35616633
Flourensia cernua	LOTUS Database	35616633
Flourensia laurifolia	LOTUS Database	35616633
Isodon enanderianus	LOTUS Database	35616633
Isodon eriocalyx	LOTUS Database	35616633
Layia hieracioides	LOTUS Database	35616633
Lepechinia caulescens	LOTUS Database	35616633
Leucocyclus formosus	LOTUS Database	35616633
Lippia dulcis TREV.	Plant	KNApSAcK
Lippia origanoides	LOTUS Database	35616633
Lippia sidoides	LOTUS Database	35616633
Microtea debilis	LOTUS Database	35616633
Millingtonia hortensis	LOTUS Database	35616633
Notholaena rigida	LOTUS Database	35616633
Ocimum gratissimum	LOTUS Database	35616633
Ocimum tenuiflorum	LOTUS Database	35616633
Ocimum x citriodorum	LOTUS Database	35616633
Ononis vaginalis	Plant	KNApSAcK
Origanum akhadarensis	Plant	KNApSAcK
Origanum X majoricum	FooDB	PHENOL EXPLORER
Orthosiphon stamineus	Plant	KNApSAcK
Pechuel-loeschea leubnitziae	LOTUS Database	35616633
Pentanema montanum	LOTUS Database	35616633
Pentzia calva	LOTUS Database	35616633
Peucephyllum schottii	LOTUS Database	35616633
Phyla dulcis	LOTUS Database	35616633
Plectranthus ecklonii Benth.	Plant	KNApSAcK
Plectranthus fruticosus	Plant	KNApSAcK
Salvia columbariae	Plant	KNApSAcK
Salvia dorrii	Plant	KNApSAcK
Salvia lavandulaefolia	Plant	KNApSAcK
Salvia lavandulifolia	Plant	KNApSAcK
Salvia macrosiphon	Plant	KNApSAcK
Salvia mirzayana	Plant	KNApSAcK
Salvia nicolsoniana	Plant	KNApSAcK
Salvia officinalis	FooDB	KNAPSACK
Salvia palaestina	Plant	KNApSAcK
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia sapinae	Plant	KNApSAcK
Salvia sapinea	LOTUS Database	35616633
Salvia tomentosa	Plant	KNApSAcK
Salvia verbenaca	Plant	KNApSAcK
Salvia verticillata	LOTUS Database	35616633
Satureja cuneifolia	LOTUS Database	35616633
Satureja montana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Schoenia cassiniana	LOTUS Database	35616633
Sideritis dasygnaphala	LOTUS Database	35616633
Sideritis leucantha	LOTUS Database	35616633
Sideritis sventenii	LOTUS Database	35616633
Stachys schtschegleevii	LOTUS Database	35616633
Stizolophus balsamita	LOTUS Database	35616633
Tecomella undulata	LOTUS Database	35616633
Teucrium fruticans	LOTUS Database	35616633
Teucrium heterophyllum	LOTUS Database	35616633
Teucrium japonicum	LOTUS Database	35616633
Teucrium kotschyanum	LOTUS Database	35616633
Teucrium massiliense	LOTUS Database	35616633
Teucrium polium	Plant	KNApSAcK
Teucrium ramosissimum	Plant	KNApSAcK
Thymus herba-barona	LOTUS Database	35616633
Thymus satureioides	LOTUS Database	35616633
Thymus vulgaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Trollius chinensis	LOTUS Database	35616633
Volkameria inermis	LOTUS Database	35616633
Wilkesia gymnoxiphium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:81337 )
dimethoxyflavone (CHEBI:81337 )
Flavones and Flavonols (C17785 )
Flavones and Flavonols (LMPK12111163 )

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	3.21	ALOGPS
logP	2.69	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.86 m³·mol⁻¹	ChemAxon
Polarizability	31.91 Å³	ChemAxon
Number of Rings	3	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

FDB001537

KNApSAcK ID

C00003837

Chemspider ID

Not Available

KEGG Compound ID

C17785

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188323

PDB ID

Not Available

ChEBI ID

81337

Good Scents ID

Not Available

References

General References

Exarchou V, Kanetis L, Charalambous Z, Apers S, Pieters L, Gekas V, Goulas V: HPLC-SPE-NMR characterization of major metabolites in Salvia fruticosa Mill. extract with antifungal potential: relevance of carnosic acid, carnosol, and hispidulin. J Agric Food Chem. 2015 Jan 21;63(2):457-63. doi: 10.1021/jf5050734. Epub 2015 Jan 12. [PubMed:25537192 ]
Kim HJ, Kim IS, Dong Y, Lee IS, Kim JS, Kim JS, Woo JT, Cha BY: Melanogenesis-inducing effect of cirsimaritin through increases in microphthalmia-associated transcription factor and tyrosinase expression. Int J Mol Sci. 2015 Apr 20;16(4):8772-88. doi: 10.3390/ijms16048772. [PubMed:25903150 ]

Showing NP-Card for Cirsimaritin (NP0045616)

MOL for NP0045616 (Cirsimaritin)

3D MOL for NP0045616 (Cirsimaritin)

3D SDF for NP0045616 (Cirsimaritin)

3D-SDF for NP0045616 (Cirsimaritin)

PDB for NP0045616 (Cirsimaritin)

3D PDB for NP0045616 (Cirsimaritin)

SMILES for NP0045616 (Cirsimaritin)

INCHI for NP0045616 (Cirsimaritin)

Structure for NP0045616 (Cirsimaritin)

3D Structure for NP0045616 (Cirsimaritin)