NP-MRD: Showing NP-Card for Scutellarin methylester (NP0138797)

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Record Information

Version

2.0

Created at

2022-06-29 19:17:28 UTC

Updated at

2022-06-29 19:17:29 UTC

NP-MRD ID

NP0138797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scutellarin methylester

Description

Scutellarin methyl ester belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Scutellarin methylester is found in Scoparia dulcis. Scutellarin methylester was first documented in 2018 (PMID: 30111044). Based on a literature review a small amount of articles have been published on Scutellarin methyl ester (PMID: 32540782).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221172D          

 34 37  0  0  1  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -0.7145   -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
    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
   -2.8579    0.8250    0.0000 O   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
   -4.2868   -1.6500    0.0000 O   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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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
 12 17  1  0  0  0  0
 16 18  1  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
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 14 30  1  0  0  0  0
 13 31  1  0  0  0  0
  8 32  1  1  0  0  0
  7 33  1  6  0  0  0
  6 34  1  1  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -6.9778    2.1389   -2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5085    1.1869   -1.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    1.2681   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    2.1987   -1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192    0.3030   -0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3016    0.6432    0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.4017    0.8015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3169   -0.1939    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -0.7554    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -0.1486    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -0.6676   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    0.0006   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.3864   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    0.4127   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.5766    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539    2.3546    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    2.0005    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035    2.8012    0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0203    0.8458   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972    0.0551   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564   -1.5477   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -2.2935   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -3.3438   -2.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -1.8491   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -2.4765   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -3.6342   -1.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -1.9137   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -2.5785   -0.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -0.5049    2.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6659   -1.7804    2.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    0.4702    2.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8404    1.8028    2.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.3725    1.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1756   -0.7027    1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7529    3.1837   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    1.8948   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0690    1.9736   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.7512   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -1.3226    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.7888    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    1.8358    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    3.2620    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2851    3.5571    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839    0.5390   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224   -0.8518   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -1.9271   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -4.1777   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -3.4310   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -0.2829    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -2.0678    3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    0.2644    3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    1.7898    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865    1.3304    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685   -0.8602    2.3650 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 27  2  0
 27 28  1  0
 27 25  1  0
 25 26  1  0
 25 24  2  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 13  2  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  5  1  0
 10  9  1  0
 20 14  1  0
 11 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  6
  7 39  1  6
 28 48  1  0
 26 47  1  0
 21 46  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 29 49  1  1
 30 50  1  0
 31 51  1  1
 32 52  1  0
 33 53  1  6
 34 54  1  0
M  END


  Mrv1652306292221172D          

 34 37  0  0  1  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -0.7145   -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
    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
   -2.8579    0.8250    0.0000 O   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
   -4.2868   -1.6500    0.0000 O   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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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
 12 17  1  0  0  0  0
 16 18  1  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
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 14 30  1  0  0  0  0
 13 31  1  0  0  0  0
  8 32  1  1  0  0  0
  7 33  1  6  0  0  0
  6 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0138797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H]1O[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-13-7-12-14(16(26)15(13)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,17-20,22-23,25-29H,1H3/t17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
LNIVUWPCHRNJLG-SXFAUFNYSA-N

> <FORMULA>
C22H20O12

> <MOLECULAR_WEIGHT>
476.39

> <EXACT_MASS>
476.095476084

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.40239742928595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.6012243126666668

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.752498846815392

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5162665047632355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868324244044066

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
111.6757

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <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      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -0.770   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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+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       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  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8   33                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
CONECT   30   14                                                            
CONECT   31   13                                                            
CONECT   32    8                                                            
CONECT   33    7                                                            
CONECT   34    6                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₁₂

Average Mass

476.3900 Da

Monoisotopic Mass

476.09548 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

119262-68-9

SMILES

COC(=O)[C@H]1O[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-13-7-12-14(16(26)15(13)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,17-20,22-23,25-29H,1H3/t17-,18-,19+,20-,22+/m0/s1

InChI Key

LNIVUWPCHRNJLG-SXFAUFNYSA-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
Scoparia dulcis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Monosaccharide
Benzenoid
Hydroxy acid
Vinylogous acid
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen 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

Not Available

Chemspider ID

54868908

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14162695

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li T, Wu D, Yang Y, Xiao T, Han Y, Li J, Liu T, Li L, Dai Z, Li Y, Fu X: Synthesis, pharmacological evaluation and mechanistic study of scutellarin methyl ester -4'-dipeptide conjugates for the treatment of hypoxic-ischemic encephalopathy (HIE) in rat pups. Bioorg Chem. 2020 Aug;101:103980. doi: 10.1016/j.bioorg.2020.103980. Epub 2020 Jun 1. [PubMed:32540782 ]
Zhao M, Wang PF, Wang XM, Liu Y, Liu XQ, Chen LM, Gao HM, Wang ZM, Zhang W: [Structural identification of related substances in Breviscapine by UPLC-QTOF-MS]. Zhongguo Zhong Yao Za Zhi. 2018 Jul;43(14):2872-2877. doi: 10.19540/j.cnki.cjcmm.2018.0089. [PubMed:30111044 ]

Showing NP-Card for Scutellarin methylester (NP0138797)

MOL for NP0138797 (Scutellarin methylester)

3D MOL for NP0138797 (Scutellarin methylester)

3D SDF for NP0138797 (Scutellarin methylester)

3D-SDF for NP0138797 (Scutellarin methylester)

PDB for NP0138797 (Scutellarin methylester)

3D PDB for NP0138797 (Scutellarin methylester)

SMILES for NP0138797 (Scutellarin methylester)

INCHI for NP0138797 (Scutellarin methylester)

Structure for NP0138797 (Scutellarin methylester)

3D Structure for NP0138797 (Scutellarin methylester)