NP-MRD: Showing NP-Card for Isokaempferide (NP0044816)

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Record Information

Version

2.0

Created at

2022-02-24 21:17:19 UTC

Updated at

2022-02-24 21:17:19 UTC

NP-MRD ID

NP0044816

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isokaempferide

Description

Isokaempferide is found in Acacia neovernicosa, Achlys triphylla, Achyrocline alata, Acorus calamus, Acritopappus heterolepis, Adenothamnus validus, Aeonium saundersii, Agnorhiza bolanderi, Alkanna orientalis, Allagopappus dichotomus, Allagopappus viscosissimus, Alnus glutinosa, Alpinia tonkinensis, Alpinia zerumbet, Amburana cearensis, Apis cerana, Aristolochia acutifolia, Artemisia annua, Artemisia austriaca, Artemisia lindleyana, Artemisia ludoviciana, Ballota hirsuta, Betula nigra , Brachyglottis cassinioides, Calceolaria chelidonioides, Calceolaria tripartita, Caragana leucophloea, Cassia javanica , Centaurea alexandrina, Centaurea arenaria, Centaurea bracteata, Centaurea bracteata Scop., Centaurea cineraria, Centaurea clementei, Centaurea cuneifolia, Centaurea nervosa, Centaurea virgata, Chamaesaracha sordida, Cheirolophus uliginosus, Chiliadenus candicans, Chrysothamnus humilis, Chrysothamnus nauseosus, Cirsium oleraceum, Cistus incanus, Cistus ladanifer, Cistus laurifolius, Cistus parviflorus, Cleome amblyocarpa, Combretum quadrangulare , Crotalaria madurensis, Croton glabellus, Croton insularis, Dittrichia graveolens, Dodonaea viscosa, Encelia ravenii, Eremanthus mollis, Ericameria laricifolia, Erythranthe lewisii, Flourensia hirsuta, Flourensia ilicifolia, Fouquieria splendens, Gahnia sieberiana, Genista ephedroides, Geranium macrorrhizum L. , Glycyrrhiza glabra , Glycyrrhiza inflata , Glycyrrhiza uralensis , Grindelia camporum, Grindelia tarapacana, Gymnocarpium robertianum, Haplopappus deserticola , Haplopappus foliosus, Holocarpha virgata, Isocoma acradenia, Larrea cuneifolia, Larrea divaricata , Larrea tridentata , Lomatia dentata, Medicago sativa , Mirabilis viscosa, Monticalia vaccinioides, Muntingia calabura, Notholaena candida, Notholaena standleyi, Nymphaea nouchali, Nymphaea stellata , Pelargonium quercifolium, Pentagramma triangularis, Perityle emoryi, Perityle vaseyi, Plagius maghrebinus, Pluchea odorata, Polanisia trachysperma, Polygonum cognatum, Populus deltoides, Populus szechuanica, Populus tremuloides, Prosopis glandulosa , Prosopis juliflora , Prosopis laevigata , Psiadia dentata, Pulicaria incisa, Rhynchosia rufescens, Rubus phoenicolasius, Rumex aquaticus , Salvia glutinosa , Salvia yosgadensis, Santolina chamaecyparissus, Senecio viscosus, Serratula wolfi, Solanum sarrachoides, Thulinella chrysantha, Triantha glutinosa, Chiliadenus iphionoides, Viguiera gardneri, Vitex agnus-castus, Wilkesia gymnoxiphium, Xanthocephalum gymnospermoides and Zingiber aromaticum . Isokaempferide was first documented in 2015 (PMID: 25675255).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.3329    2.6381    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    1.3506    1.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.6812    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -0.2008    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -0.5494   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.2309    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.5786    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -1.2911   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -1.6354   -1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -1.6346   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.2783   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -0.7741   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -0.5322   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -1.1674   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258   -0.9551   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -1.6348   -1.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -0.0664    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    0.5826    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    1.4909    1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    0.3499    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.9787    1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    1.7954    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    3.2113    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    3.1186    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    2.4132    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.2990    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -0.2985    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -0.9938   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -2.1965   -2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.5641   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -1.8592   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930   -1.2345   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.1197    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    1.6464    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4 12  1  0
 12 13  1  0
 13 20  2  0
 20 18  1  0
 18 19  1  0
 18 17  2  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 20 21  1  0
 21 22  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 21  3  1  0
 11  5  1  0
 14 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 19 34  1  0
 17 33  1  0
 16 32  1  0
 14 31  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END

  Mrv0541 02241220362D          

 22 24  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 18  1  0  0  0  0
  4 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 22  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3

> <INCHI_KEY>
VJJZJBUCDWKPLC-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.492712347869123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.5726921749999994

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.445578642060303

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.439579877593628

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8744045240532

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
79.63250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isokaempferide

> <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  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.912   0.857   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   22                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    8                                                            
CONECT   18    2                                                            
CONECT   19    4                                                            
CONECT   20   16                                                            
CONECT   21   22                                                            
CONECT   22    9   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Value	Source
5,7,4'-Trihydroxy-3-methoxyflavone	ChEBI
Isokaempferide	ChEBI
Kaempferol-3-O-methyl ether	ChEBI
3-O-Methylkaempferol	KEGG

Chemical Formula

C₁₆H₁₂O₆

Average Mass

300.2629 Da

Monoisotopic Mass

300.06339 Da

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-chromen-4-one

Traditional Name

isokaempferide

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3

InChI Key

VJJZJBUCDWKPLC-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Acacia neovernicosa	Plant	KNApSAcK
Achlys triphylla	LOTUS Database	35616633
Achyrocline alata	LOTUS Database	35616633
Acorus calamus	LOTUS Database	35616633
Acritopappus heterolepis	LOTUS Database	35616633
Adenothamnus validus	LOTUS Database	35616633
Aeonium saundersii	LOTUS Database	35616633
Agnorhiza bolanderi	LOTUS Database	35616633
Alkanna orientalis	LOTUS Database	35616633
Allagopappus dichotomus	LOTUS Database	35616633
Allagopappus viscosissimus	LOTUS Database	35616633
Alnus glutinosa	LOTUS Database	35616633
Alpinia tonkinensis	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Amburana cearensis	LOTUS Database	35616633
Apis cerana	LOTUS Database	35616633
Aristolochia acutifolia	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Artemisia austriaca	LOTUS Database	35616633
Artemisia lindleyana	LOTUS Database	35616633
Artemisia ludoviciana	LOTUS Database	35616633
Ballota hirsuta	LOTUS Database	35616633
Betula nigra	Plant	KNApSAcK
Brachyglottis cassinioides	LOTUS Database	35616633
Calceolaria chelidonioides	LOTUS Database	35616633
Calceolaria tripartita	LOTUS Database	35616633
Caragana leucophloea	LOTUS Database	35616633
Cassia javanica	Plant	KNApSAcK
Centaurea alexandrina	LOTUS Database	35616633
Centaurea arenaria	LOTUS Database	35616633
Centaurea bracteata	LOTUS Database	35616633
Centaurea bracteata Scop.	Plant	KNApSAcK
Centaurea cineraria	LOTUS Database	35616633
Centaurea clementei	Plant	KNApSAcK
Centaurea cuneifolia	LOTUS Database	35616633
Centaurea nervosa	LOTUS Database	35616633
Centaurea virgata	LOTUS Database	35616633
Chamaesaracha sordida	LOTUS Database	35616633
Cheirolophus uliginosus	LOTUS Database	35616633
Chiliadenus candicans	LOTUS Database	35616633
Chrysothamnus humilis	Plant	KNApSAcK
Chrysothamnus nauseosus	Plant	KNApSAcK
Cirsium oleraceum	LOTUS Database	35616633
Cistus incanus	LOTUS Database	35616633
Cistus ladanifer	LOTUS Database	35616633
Cistus laurifolius	LOTUS Database	35616633
Cistus parviflorus	LOTUS Database	35616633
Cleome amblyocarpa	LOTUS Database	35616633
Combretum quadrangulare	Plant	KNApSAcK
Coriandrum sativum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Crotalaria madurensis	Plant	KNApSAcK
Croton glabellus	LOTUS Database	35616633
Croton insularis	LOTUS Database	35616633
Dittrichia graveolens	LOTUS Database	35616633
Dodonaea viscosa	LOTUS Database	35616633
Encelia ravenii	LOTUS Database	35616633
Eremanthus mollis	LOTUS Database	35616633
Ericameria laricifolia	LOTUS Database	35616633
Erythranthe lewisii	LOTUS Database	35616633
Flourensia hirsuta	Plant	KNApSAcK
Flourensia ilicifolia	Plant	KNApSAcK
Fouquieria splendens	LOTUS Database	35616633
Gahnia sieberiana	LOTUS Database	35616633
Genista ephedroides	Plant	KNApSAcK
Geranium macrorrhizum L.	Plant	KNApSAcK
Glycyrrhiza glabra	Plant	KNApSAcK
Glycyrrhiza inflata	Plant	KNApSAcK
Glycyrrhiza uralensis	Plant	KNApSAcK
Grindelia camporum	LOTUS Database	35616633
Grindelia tarapacana	LOTUS Database	35616633
Gymnocarpium robertianum	LOTUS Database	35616633
Haplopappus deserticola	Plant	KNApSAcK
Haplopappus foliosus	LOTUS Database	35616633
Holocarpha virgata	LOTUS Database	35616633
Isocoma acradenia	LOTUS Database	35616633
Larrea cuneifolia	LOTUS Database	35616633
Larrea divaricata	Plant	KNApSAcK
Larrea tridentata	Plant	KNApSAcK
Lomatia dentata	LOTUS Database	35616633
Medicago sativa	Plant	KNApSAcK
Mirabilis viscosa	LOTUS Database	35616633
Monticalia vaccinioides	LOTUS Database	35616633
Muntingia calabura	LOTUS Database	35616633
Notholaena candida	LOTUS Database	35616633
Notholaena standleyi	Plant	KNApSAcK
Nymphaea nouchali	LOTUS Database	35616633
Nymphaea stellata	Plant	KNApSAcK
Pelargonium quercifolium	LOTUS Database	35616633
Pentagramma triangularis	LOTUS Database	35616633
Perityle emoryi	LOTUS Database	35616633
Perityle vaseyi	LOTUS Database	35616633
Phaseolus vulgaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Plagius maghrebinus	LOTUS Database	35616633
Pluchea odorata	LOTUS Database	35616633
Polanisia trachysperma	LOTUS Database	35616633
Polygonum cognatum	LOTUS Database	35616633
Populus deltoides	LOTUS Database	35616633
Populus szechuanica	LOTUS Database	35616633
Populus tremuloides	LOTUS Database	35616633
Prosopis glandulosa	Plant	KNApSAcK
Prosopis juliflora	Plant	KNApSAcK
Prosopis laevigata	Plant	KNApSAcK
Psiadia dentata	LOTUS Database	35616633
Pulicaria incisa	LOTUS Database	35616633
Rhynchosia rufescens	Plant	KNApSAcK
Rubus phoenicolasius	LOTUS Database	35616633
Rumex aquaticus	Plant	KNApSAcK
Salvia glutinosa	Plant	KNApSAcK
Salvia yosgadensis	Plant	KNApSAcK
Santolina chamaecyparissus	LOTUS Database	35616633
Senecio viscosus	LOTUS Database	35616633
Serratula wolfi	Plant	KNApSAcK
Solanum sarrachoides	Plant	KNApSAcK
Thulinella chrysantha	LOTUS Database	35616633
Triantha glutinosa	LOTUS Database	35616633
Varthemia iphionoides	LOTUS Database	35616633
Viguiera gardneri	Plant	KNApSAcK
Vitex agnus-castus	LOTUS Database	35616633
Wilkesia gymnoxiphium	LOTUS Database	35616633
Xanthocephalum gymnospermoides	LOTUS Database	35616633
Zingiber aromaticum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monomethoxyflavone (CHEBI:1579 )
trihydroxyflavone (CHEBI:1579 )
flavonols (C05902 )
Flavones and Flavonols (LMPK12112688 )

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	3.08	ALOGPS
logP	2.57	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.63 m³·mol⁻¹	ChemAxon
Polarizability	29.49 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

FDB005181

KNApSAcK ID

C00001062

Chemspider ID

Not Available

KEGG Compound ID

C05902

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280862

PDB ID

Not Available

ChEBI ID

1579

Good Scents ID

Not Available

References

General References

Luo C, Wang A, Wang X, Li J, Liu H, Wang M, Wang L, Lai D, Zhou L: A new proline-containing flavonol glycoside from Caragana leucophloea Pojark. Nat Prod Res. 2015;29(19):1811-9. doi: 10.1080/14786419.2015.1007974. Epub 2015 Feb 12. [PubMed:25675255 ]
Katsuhiro HAYASHI, Sadaaki KOMURA, Noriko ISAJI, Nobuko OHISHI, Kunio YAGI (1999). Katsuhiro HAYASHI, Sadaaki KOMURA, Noriko ISAJI, Nobuko OHISHI, Kunio YAGI Isolation of Antioxidative Compounds from Brazilian Propolis : 3, 4-Dihydroxy-5-prenylcinnamic Acid, a Novel Potent Antioxidant. Chemical and Pharmaceutical Bulletin, Volume 47 Issue 11 Pages 1521-1524, 1999 DOI: 10.1248/cpb.47.1521. Chemical and Pharmaceutical Bulletin.

Showing NP-Card for Isokaempferide (NP0044816)

MOL for NP0044816 (Isokaempferide)

3D MOL for NP0044816 (Isokaempferide)

3D SDF for NP0044816 (Isokaempferide)

3D-SDF for NP0044816 (Isokaempferide)

PDB for NP0044816 (Isokaempferide)

3D PDB for NP0044816 (Isokaempferide)

SMILES for NP0044816 (Isokaempferide)

INCHI for NP0044816 (Isokaempferide)

Structure for NP0044816 (Isokaempferide)

3D Structure for NP0044816 (Isokaempferide)