NP-MRD: Showing NP-Card for Cirsimarin (NP0138749)

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Record Information

Version

2.0

Created at

2022-06-29 18:34:25 UTC

Updated at

2022-06-29 18:34:25 UTC

NP-MRD ID

NP0138749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cirsimarin

Description

Scutellarein 6,7-dimethyl ether 4'-glucoside, also known as cirsitakaoside, belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, scutellarein 6,7-dimethyl ether 4'-glucoside is considered to be a flavonoid. Cirsimarin is found in Cirsium japonicum, Cirsium rhinoceros, Cirsium rhothophilum, Microtea debilis and Scoparia dulcis. It was first documented in 1993 (PMID: 35862567). Based on a literature review a significant number of articles have been published on Scutellarein 6,7-dimethyl ether 4'-glucoside (PMID: 35863886) (PMID: 35863885) (PMID: 35863884) (PMID: 35863883).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292220342D          

 34 37  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   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
   -0.7145   -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
    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   -0.0000    0.0000 C   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
    2.1434   -0.4125    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 C   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
    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 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    0.8250    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
    3.5724   -0.4125    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
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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   -1.6500    0.0000 O   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
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 21 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
  5 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
    6.3448   -1.0262    3.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055   -0.3321    2.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    0.1937    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7740    0.4476    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    0.9072   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    0.6865   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3207   -0.2645    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.1846   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -0.0312   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -0.7061    0.6625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8602   -1.8063    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508   -1.6415   -0.3346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2387   -0.8314   -1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5174   -1.5421   -2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1183   -1.1721    0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6828   -2.3080    1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804   -0.3500    1.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3271    0.6701    2.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    0.2809    1.2738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5760    0.8147    2.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.8907   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    1.1361   -1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    1.5861   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    1.7795   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    2.4090   -2.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    1.2634   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    1.4131   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334    2.1050   -2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918    0.8793    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751    1.0212    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9792    0.0287   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879   -1.8262    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -1.3917    3.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840   -0.3224    3.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -0.4752    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -0.3943    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.8232    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -1.0871    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927   -2.6760   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342    0.1746   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2817   -0.7912   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -1.0324   -3.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9100   -0.5899    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6109   -3.0792    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2850   -0.9879    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2194    0.2472    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4068    1.1207    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.2018    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    1.2443   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    1.6863   -2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.9786   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436    2.2397   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5837   -0.5036    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323    0.5070   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -0.7312   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 32  2  0
 32 33  1  0
 33 34  1  0
 32 30  1  0
 30 31  1  0
 30 29  2  0
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 27 26  1  0
 26  7  2  0
  7  6  1  0
  6  5  1  0
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 11 24  1  0
 24 25  2  0
  4  3  1  0
 25  8  1  0
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 22 13  1  0
  1 35  1  0
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  1 37  1  0
 34 56  1  0
 34 57  1  0
 34 58  1  0
 31 55  1  0
 26 54  1  0
  4 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  1
 15 42  1  6
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  6
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  6
 23 51  1  0
 24 52  1  0
 25 53  1  0
M  END


  Mrv1652306292220342D          

 34 37  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   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
   -0.7145   -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
    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   -0.0000    0.0000 C   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
    2.1434   -0.4125    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 C   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
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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   -1.6500    0.0000 O   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
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
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 27 28  1  0  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
  5 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1

> <INCHI_KEY>
RETJLKUBHXTIGH-FZFRBNDOSA-N

> <FORMULA>
C23H24O11

> <MOLECULAR_WEIGHT>
476.434

> <EXACT_MASS>
476.131861593

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.64454772736873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-6,7-dimethoxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.4268438306666655

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20011747125689

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.936955146933377

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
116.00379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6,7-dimethoxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22                                                            
CONECT   32    5                                                            
CONECT   33    4   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
Cirsitakaoside	MeSH

Chemical Formula

C₂₃H₂₄O₁₁

Average Mass

476.4340 Da

Monoisotopic Mass

476.13186 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

13020-19-4

SMILES

COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1

InChI Key

RETJLKUBHXTIGH-FZFRBNDOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cirsium japonicum	LOTUS Database	35616633
Cirsium rhinoceros	LOTUS Database	35616633
Cirsium rhothophilum	LOTUS Database	35616633
Microtea debilis	LOTUS Database	35616633
Scoparia dulcis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
5-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Monosaccharide
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00004234

Chemspider ID

140227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159460

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morales Corado JA, Lee CU, Enns GM: Carnitine-Acylcarnitine Translocase Deficiency. 1993. [PubMed:35862567 ]
Kaorop W, Maneechote C, Kumfu S, Chattipakorn SC, Chattipakorn N: Mitochondrial-derived peptides as a novel intervention for obesity and cardiac diseases: bench evidence for potential bedside application. J Clin Pathol. 2022 Jul 21. pii: jcp-2022-208321. doi: 10.1136/jcp-2022-208321. [PubMed:35863886 ]
Zheng T, Zheng S, Wang K, Quan H, Bai Q, Li S, Qi R, Zhao Y, Cui X, Gao X: Automatic CD30 scoring method for whole slide images of primary cutaneous CD30(+) lymphoproliferative diseases. J Clin Pathol. 2022 Jul 21. pii: jcp-2022-208344. doi: 10.1136/jcp-2022-208344. [PubMed:35863885 ]
Humphreys H, Burke L, O'Connell K, Keogan M: Answering Ireland's call: pathology during the COVID-19 pandemic. J Clin Pathol. 2022 Nov;75(11):721-723. doi: 10.1136/jclinpath-2022-208323. Epub 2022 Jul 21. [PubMed:35863884 ]
Albin C, Berkowitz AL: Engaging teaching strategies in neurology: the flipped classroom and simulation training. Pract Neurol. 2022 Jul 21. pii: pn-2022-003371. doi: 10.1136/pn-2022-003371. [PubMed:35863883 ]

Showing NP-Card for Cirsimarin (NP0138749)

MOL for NP0138749 (Cirsimarin)

3D MOL for NP0138749 (Cirsimarin)

3D SDF for NP0138749 (Cirsimarin)

3D-SDF for NP0138749 (Cirsimarin)

PDB for NP0138749 (Cirsimarin)

3D PDB for NP0138749 (Cirsimarin)

SMILES for NP0138749 (Cirsimarin)

INCHI for NP0138749 (Cirsimarin)

Structure for NP0138749 (Cirsimarin)

3D Structure for NP0138749 (Cirsimarin)