NP-MRD: Showing NP-Card for Jaceidin (NP0044575)

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Record Information

Version

2.0

Created at

2022-02-24 21:07:23 UTC

Updated at

2022-02-24 21:07:23 UTC

NP-MRD ID

NP0044575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jaceidin

Description

Jaceidin, also known as polycladin, belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, jaceidin is considered to be a flavonoid lipid molecule. Jaceidin is an O-methylated flavonol. Jaceidin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Jaceidin has been detected, but not quantified in, a few different foods, such as fruits, german camomiles, and sweet cherries. Jaceidin is found in Achillea biebersteinii, Achillea clusiana, Achillea crithmifolia, Achillea micrantha, Agnorhiza bolanderi, Agnorhiza invenusta, Alkanna orientalis, Artemisia copa, Artemisia lindleyana, Asteriscus graveolens, Asteriscus sericeus, Picradeniopsis absinthifolia, Bahia pringlei, Balsamorhiza deltoidea, Balsamorhiza sagittata, Bidens pilosa, Centaurea bracteata, Centaurea bracteata Scop., Centaurea jacea, Centaurea nervosa, Centaurea pallescens, Centaurea phrygia, Chiliadenus candicans, Chiliadenus montanus, Chrysanthemum cineraiaefolium, Chrysanthemum morifolium, Cistus albanicus, Eriophyllum staechadifolium, Eupatorium buniifolium, Euphorbia iberica, Flourensia cernua, Flourensia hirsuta, Flourensia ilicifolia, Gutierrezia sarothrae, Jasonia montana, Juniperus phoenicea, Lagophylla glandulosa, Matricaria chamomilla, Melicope coodeana , Mirabilis viscosa, Patersonia occidentalis, Inula britannica , Perityle cinerea, Perityle vaseyi, Picradeniopsis woodhousei, Psilostrophe gnaphalodes, Pulicaria gnaphaloides , Tanacetum longifolium, Tridax procumbens, Chiliadenus iphionoides, Wyethia helenioides and Xanthium strumarium. Jaceidin was first documented in 2003 (PMID: 12943776). This could make jaceidin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307232D          

 26 28  0  0  0  0            999 V2000
    4.2868    2.4750    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
    3.5724   -1.2375    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    4.2868    0.8250    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
    3.5724    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
    0.7145   -1.2375    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
    1.4289   -1.6500    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
   -0.7145   -1.2375    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.2389   -0.7669    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -0.3205    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    0.0956    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    0.0727    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    0.4991   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.3873   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.2444    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.1342    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -0.0091    2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -0.1246    2.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.2704    3.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -0.0961    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -0.2117    1.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -1.4755    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    0.0473    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    0.0656   -0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.1638   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    0.3046   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.3390   -2.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.4177   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.5478   -3.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.5882   -3.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759    0.9180   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777    0.9505   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    0.5296   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    0.5308   -0.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917    0.0039    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327   -0.8093    3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -1.7524    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.2677    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -0.0310    2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595   -0.3556    3.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922   -2.2175    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -1.4039    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845   -1.8376    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    0.1466   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -1.0821   -3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -1.2235   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -0.1961   -4.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    1.2892   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609    1.2952   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6958    0.2215   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 25  2  0
 25 26  1  0
 25 24  1  0
 24 23  2  0
 23  5  1  0
  5  4  2  0
  5  6  1  0
  6 20  2  0
 20 21  1  0
 21 22  1  0
 20 18  1  0
 18 19  2  0
 18 17  1  0
 17  8  2  0
  8  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
  4  3  1  0
  7  6  1  0
 15 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 42  1  0
 24 41  1  0
 23 40  1  0
  4 30  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
M  END


  Mrv0541 05061307232D          

 26 28  0  0  0  0            999 V2000
    4.2868    2.4750    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
    3.5724   -1.2375    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    4.2868    0.8250    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
    3.5724    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
    0.7145   -1.2375    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
    1.4289   -1.6500    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
   -0.7145   -1.2375    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3

> <INCHI_KEY>
XUWTZJRCCPNNJR-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46646067213565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.2573496436666662

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.934135440562034

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.963156987863005

> <JCHEM_PKA_STRONGEST_BASIC>
-4.338834342320241

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
92.5589

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jaceidin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   11                                                       
CONECT    7   10   12                                                       
CONECT    8    4    6   16                                                  
CONECT    9    5   11   19                                                  
CONECT   10    7   17   20                                                  
CONECT   11    6    9   23                                                  
CONECT   12    7   13   26                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   17   21                                                  
CONECT   15   13   18   22                                                  
CONECT   16    8   18   26                                                  
CONECT   17   10   14   24                                                  
CONECT   18   15   16   25                                                  
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    1   11                                                       
CONECT   24    2   17                                                       
CONECT   25    3   18                                                       
CONECT   26   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
5,7,4'-Trihydroxy-3,6,3'-trimethoxyflavone	HMDB
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one, 9ci	HMDB
Jaceidine	HMDB
Polycladin	HMDB
Quercetagetin 3,3',6-trimethyl ether	HMDB

Chemical Formula

C₁₈H₁₆O₈

Average Mass

360.3148 Da

Monoisotopic Mass

360.08452 Da

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one

Traditional Name

jaceidin

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

InChI Identifier

InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3

InChI Key

XUWTZJRCCPNNJR-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃/CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃/CD₃OD, 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
Achillea biebersteinii	LOTUS Database	35616633
Achillea clusiana	Plant	KNApSAcK
Achillea crithmifolia	LOTUS Database	35616633
Achillea micrantha	Plant	KNApSAcK
Agnorhiza bolanderi	LOTUS Database	35616633
Agnorhiza invenusta	LOTUS Database	35616633
Alkanna orientalis	Plant	KNApSAcK
Artemisia copa	LOTUS Database	35616633
Artemisia lindleyana	LOTUS Database	35616633
Asteriscus graveolens	Plant	KNApSAcK
Asteriscus sericeus	Plant	KNApSAcK
Bahia absinthifolia	LOTUS Database	35616633
Bahia pringlei	Plant	KNApSAcK
Balsamorhiza deltoidea	LOTUS Database	35616633
Balsamorhiza sagittata	LOTUS Database	35616633
Bidens pilosa	LOTUS Database	35616633
Centaurea bracteata	LOTUS Database	35616633
Centaurea bracteata Scop.	Plant	KNApSAcK
Centaurea jacea	Plant	KNApSAcK
Centaurea nervosa	LOTUS Database	35616633
Centaurea pallescens	LOTUS Database	35616633
Centaurea phrygia	LOTUS Database	35616633
Chiliadenus candicans	LOTUS Database	35616633
Chiliadenus montanus	LOTUS Database	35616633
Chrysanthemum cineraiaefolium	Plant	KNApSAcK
Chrysanthemum morifolium	LOTUS Database	35616633
Cistus albanicus	Plant	KNApSAcK
Eriophyllum staechadifolium	Plant	KNApSAcK
Eupatorium buniifolium	Plant	KNApSAcK
Euphorbia iberica	LOTUS Database	35616633
Flourensia cernua	Plant	KNApSAcK
Flourensia hirsuta	Plant	KNApSAcK
Flourensia ilicifolia	Plant	KNApSAcK
Gutierrezia sarothrae	LOTUS Database	35616633
Jasonia montana	Plant	KNApSAcK
Juniperus phoenicea	LOTUS Database	35616633
Lagophylla glandulosa	Plant	KNApSAcK
Matricaria chamomilla	LOTUS Database	35616633
Matricaria recutita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Melicope coodeana	Plant	KNApSAcK
Mirabilis viscosa	Plant	KNApSAcK
Patersonia occidentalis	Plant	KNApSAcK
Pentanema britannicum	Plant	KNApSAcK
Perityle cinerea	LOTUS Database	35616633
Perityle vaseyi	LOTUS Database	35616633
Picradeniopsis woodhousei	LOTUS Database	35616633
Prunus avium	FooDB	KNAPSACK
Psilostrophe gnaphalodes	LOTUS Database	35616633
Pulicaria gnaphaloides	Plant	KNApSAcK
Tanacetum longifolium	LOTUS Database	35616633
Tanacetum parthenium	Linington's dataset npmrd_submissions_20220207	12943776
Tridax procumbens	LOTUS Database	35616633
Varthemia iphionoides	LOTUS Database	35616633
Wyethia helenioides	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

6-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112999 )

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	2.89	ALOGPS
logP	2.26	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.56 m³·mol⁻¹	ChemAxon
Polarizability	35.47 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

HMDB0033819

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Jaceidin

METLIN ID

Not Available

PubChem Compound

5464461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Long C, Sauleau P, David B, Lavaud C, Cassabois V, Ausseil F, Massiot G: Bioactive flavonoids of Tanacetum parthenium revisited. Phytochemistry. 2003 Sep;64(2):567-9. doi: 10.1016/s0031-9422(03)00208-5. [PubMed:12943776 ]

Showing NP-Card for Jaceidin (NP0044575)

MOL for NP0044575 (Jaceidin)

3D MOL for NP0044575 (Jaceidin)

3D SDF for NP0044575 (Jaceidin)

3D-SDF for NP0044575 (Jaceidin)

PDB for NP0044575 (Jaceidin)

3D PDB for NP0044575 (Jaceidin)

SMILES for NP0044575 (Jaceidin)

INCHI for NP0044575 (Jaceidin)

Structure for NP0044575 (Jaceidin)

3D Structure for NP0044575 (Jaceidin)