Np mrd loader

Showing NP-Card for acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+ (NP0043183)

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Record Information
Version2.0
Created at2021-06-21 00:39:40 UTC
Updated at2021-06-30 00:18:43 UTC
NP-MRD IDNP0043183
Secondary Accession NumbersNone
Natural Product Identification
Common Nameacacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+
Provided ByJEOL DatabaseJEOL Logo
DescriptionCHEMBL2336742 belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+ is found in Dracocephalum ruyschiana. acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+ was first documented in 2013 (Selenge, E., et al.). Based on a literature review very few articles have been published on CHEMBL2336742.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0043183 (acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+)


  Mrv1652306212102393D          

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M  END
Download

3D MOL for NP0043183 (acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+)

     RDKit          3D

121127  0  0  0  0  0  0  0  0999 V2000
    8.0863   -2.2569   -9.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -1.4644   -8.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871   -2.1315   -7.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649   -1.3109   -6.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -1.8627   -4.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -3.2522   -4.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -3.8171   -3.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -4.9253   -2.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885   -5.4259   -1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -6.4392   -1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0043183 (acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+)


  Mrv1652306212102393D          

121127  0  0  0  0            999 V2000
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   -2.0242    1.6472    5.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5522    0.3896    4.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.2612    5.9149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7620   -1.6437    5.4096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5730   -1.5343    4.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    0.6004    6.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2027    0.0043    7.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247    1.9862    6.7663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1587    2.8221    7.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    2.6122    5.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6516    3.8674    6.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765   -2.7617   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -3.5201   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -3.0859   -3.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -4.0691   -5.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -3.5146   -6.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092   -2.8833   -8.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -2.8615   -9.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910   -1.5781   -9.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -0.2302   -6.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.1910   -4.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477   -5.4854   -3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -6.5903    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -4.6283    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -2.7295    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -4.6326    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -3.7554   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -3.5028   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.5800   -3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -2.0934   -4.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4148    1.0696   -3.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1537    0.5174   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -0.2578    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0043183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C([H])=C(OC2=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H54O25/c1-14-27(47)31(51)35(55)39(60-14)59-13-25-30(50)33(53)37(41(64-25)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16)67-42-38(34(54)29(49)24(65-42)12-58-15(2)44)66-40-36(56)32(52)28(48)23(11-43)63-40/h4-10,14,23-25,27-43,45,47-56H,11-13H2,1-3H3/t14-,23+,24+,25+,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-/m0/s1

> <INCHI_KEY>
DEKFLPVFTLGVJM-FQSCWMPHSA-N

> <FORMULA>
C42H54O25

> <MOLECULAR_WEIGHT>
958.869

> <EXACT_MASS>
958.295417239

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
93.62469661495187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-3.2399564636666636

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.869333003340829

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.31419720146778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493818995782954

> <JCHEM_POLAR_SURFACE_AREA>
378.43000000000006

> <JCHEM_REFRACTIVITY>
214.38830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0043183 (acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+)

     RDKit          3D

121127  0  0  0  0  0  0  0  0999 V2000
    8.0863   -2.2569   -9.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -1.4644   -8.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871   -2.1315   -7.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649   -1.3109   -6.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -1.8627   -4.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -3.2522   -4.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -3.8171   -3.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -4.9253   -2.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885   -5.4259   -1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -6.4392   -1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -4.6595   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970   -5.0432   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -6.1546    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -4.2873    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -3.1379   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -2.2975   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -2.5614    0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0792   -3.7564    0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -3.6191    0.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2353   -3.2221   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -1.8143   -1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -1.3723   -2.7530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6458   -2.0490   -3.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.5649   -4.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1160   -1.9860   -5.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -0.0538   -4.4975 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3042    0.1185   -3.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    0.7556   -3.9276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1067    0.8451   -4.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    0.1450   -2.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7531    0.8247   -2.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -2.6936    1.0234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0602   -3.4678    1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -1.6785    1.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0043183 (acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       8.086  -2.257  -9.185  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.548  -1.464  -8.135  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.987  -2.131  -7.082  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.465  -1.311  -6.082  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.862  -1.863  -4.947  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.776  -3.252  -4.784  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.126  -3.817  -3.583  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.582  -4.925  -2.980  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.888  -5.426  -1.785  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.260  -6.439  -1.202  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.730  -4.660  -1.314  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.997  -5.043  -0.188  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.302  -6.155   0.553  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.902  -4.287   0.233  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.539  -3.138  -0.470  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.505  -2.297  -0.175  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.303  -2.561   0.980  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.079  -3.756   0.847  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.348  -3.619   0.201  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.235  -3.222  -1.289  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.073  -1.814  -1.414  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.783  -1.372  -2.753  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.646  -2.049  -3.271  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.176  -1.565  -4.539  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.116  -1.986  -5.665  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.136  -0.054  -4.497  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.304   0.119  -3.678  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.032   0.756  -3.928  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.107   0.845  -4.870  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.541   0.145  -2.625  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.753   0.825  -2.243  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.259  -2.694   1.023  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.060  -3.468   1.954  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.482  -1.679   1.877  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.342  -0.536   2.023  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.120  -1.277   1.299  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.331  -0.500   2.247  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.712   0.876   2.330  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.210   1.607   1.209  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.209   1.748   1.122  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.808   0.702   0.173  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.130   1.089  -0.248  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.189   1.776  -1.425  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.618   2.044  -1.784  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.230   2.130  -2.099  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.925   1.733   2.483  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.143   2.490   2.445  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.997   2.333   3.534  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.694   2.419   4.790  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.250   1.459   3.694  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.292   2.295   4.246  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.024   1.647   5.297  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.552   0.390   4.881  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.317  -0.261   5.915  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.762  -1.644   5.410  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.573  -1.534   4.236  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.514   0.600   6.342  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.203   0.004   7.447  0.00  0.00           O+0
HETATM   59  C   UNK     0      -4.025   1.986   6.766  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.159   2.822   7.051  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.161   2.612   5.678  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.652   3.867   6.159  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.276  -2.762  -1.598  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.367  -3.520  -2.020  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.035  -3.086  -3.136  0.00  0.00           O+0
HETATM   66  C   UNK     0       6.293  -4.069  -5.801  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.897  -3.515  -6.938  0.00  0.00           C+0
HETATM   68  H   UNK     0       8.909  -2.883  -8.826  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.308  -2.861  -9.662  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.491  -1.578  -9.942  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.524  -0.230  -6.187  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.462  -1.191  -4.190  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.448  -5.485  -3.309  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.084  -6.590   0.145  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.350  -4.628   1.103  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.373  -2.729   1.829  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.768  -4.633   0.212  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.392  -3.755  -1.739  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.156  -3.503  -1.811  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.670  -1.580  -3.362  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.771  -2.093  -4.704  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.121  -1.573  -5.556  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.721  -1.681  -6.639  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.233  -3.075  -5.665  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.391   0.296  -5.504  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.415   1.070  -3.468  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.714   1.787  -3.731  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.848   1.236  -4.361  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.805   0.330  -1.836  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.989   0.459  -1.367  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.988  -2.193   0.375  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.628  -4.054   1.421  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.309  -2.072   2.886  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.897  -0.713   2.817  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.236  -0.650   0.412  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.792   0.985   2.281  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.377   2.731   0.665  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.154   0.517  -0.685  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.912  -0.258   0.686  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.146   1.099  -1.929  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.656   2.612  -2.719  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.094   2.636  -0.998  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.201   0.716   2.788  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.718   2.065   1.780  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.729   3.364   3.272  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.562   2.811   4.565  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.029   0.645   4.399  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.338   1.509   6.143  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.658  -0.433   6.777  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.880  -2.236   5.145  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.329  -2.184   6.173  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.672  -2.442   3.881  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.235   0.705   5.521  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.851   0.681   7.732  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.467   1.921   7.709  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.793   3.728   7.120  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.777   2.845   4.800  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.973   4.133   5.505  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.988  -1.874  -2.157  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.222  -5.153  -5.733  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.279  -4.194  -7.693  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    3    1                                                       
CONECT    3    4   67    2                                                  
CONECT    4    5    3   71                                                  
CONECT    5    6    4   72                                                  
CONECT    6    7    5   66                                                  
CONECT    7    8   65    6                                                  
CONECT    8    9    7   73                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12   64    9                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12   74                                                       
CONECT   14   12   15   75                                                  
CONECT   15   14   63   16                                                  
CONECT   16   15   17                                                       
CONECT   17   18   36   16   76                                             
CONECT   18   19   17                                                       
CONECT   19   18   32   20   77                                             
CONECT   20   21   19   78   79                                             
CONECT   21   20   22                                                       
CONECT   22   30   23   21   80                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25   81                                             
CONECT   25   24   82   83   84                                             
CONECT   26   28   24   27   85                                             
CONECT   27   26   86                                                       
CONECT   28   26   30   29   87                                             
CONECT   29   28   88                                                       
CONECT   30   28   22   31   89                                             
CONECT   31   30   90                                                       
CONECT   32   33   34   19   91                                             
CONECT   33   32   92                                                       
CONECT   34   35   36   32   93                                             
CONECT   35   34   94                                                       
CONECT   36   37   17   34   95                                             
CONECT   37   36   38                                                       
CONECT   38   50   39   37   96                                             
CONECT   39   40   38                                                       
CONECT   40   46   39   41   97                                             
CONECT   41   42   40   98   99                                             
CONECT   42   41   43                                                       
CONECT   43   44   45   42                                                  
CONECT   44   43  100  101  102                                             
CONECT   45   43                                                            
CONECT   46   48   40   47  103                                             
CONECT   47   46  104                                                       
CONECT   48   50   46   49  105                                             
CONECT   49   48  106                                                       
CONECT   50   38   48   51  107                                             
CONECT   51   50   52                                                       
CONECT   52   53   61   51  108                                             
CONECT   53   54   52                                                       
CONECT   54   53   57   55  109                                             
CONECT   55   56   54  110  111                                             
CONECT   56   55  112                                                       
CONECT   57   58   59   54  113                                             
CONECT   58   57  114                                                       
CONECT   59   60   61   57  115                                             
CONECT   60   59  116                                                       
CONECT   61   62   52   59  117                                             
CONECT   62   61  118                                                       
CONECT   63   15   64  119                                                  
CONECT   64   63   11   65                                                  
CONECT   65   64    7                                                       
CONECT   66   67    6  120                                                  
CONECT   67    3   66  121                                                  
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    8                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   17                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   22                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   38                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   52                                                            
CONECT  109   54                                                            
CONECT  110   55                                                            
CONECT  111   55                                                            
CONECT  112   56                                                            
CONECT  113   57                                                            
CONECT  114   58                                                            
CONECT  115   59                                                            
CONECT  116   60                                                            
CONECT  117   61                                                            
CONECT  118   62                                                            
CONECT  119   63                                                            
CONECT  120   66                                                            
CONECT  121   67                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  254    0
END
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3D PDB for NP0043183 (acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+)

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SMILES for NP0043183 (acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+)
[H]OC1=C2C(=O)C([H])=C(OC2=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]
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INCHI for NP0043183 (acacetin-7-O-beta-D-glucopyranosyl-(1-2)-6-O-acetyl-beta-D-glucopyranosyl+)
InChI=1S/C42H54O25/c1-14-27(47)31(51)35(55)39(60-14)59-13-25-30(50)33(53)37(41(64-25)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16)67-42-38(34(54)29(49)24(65-42)12-58-15(2)44)66-40-36(56)32(52)28(48)23(11-43)63-40/h4-10,14,23-25,27-43,45,47-56H,11-13H2,1-3H3/t14-,23+,24+,25+,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H54O25
Average Mass958.8690 Da
Monoisotopic Mass958.29542 Da
IUPAC Name[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate
Traditional Name[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
[H]OC1=C2C(=O)C([H])=C(OC2=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C42H54O25/c1-14-27(47)31(51)35(55)39(60-14)59-13-25-30(50)33(53)37(41(64-25)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16)67-42-38(34(54)29(49)24(65-42)12-58-15(2)44)66-40-36(56)32(52)28(48)23(11-43)63-40/h4-10,14,23-25,27-43,45,47-56H,11-13H2,1-3H3/t14-,23+,24+,25+,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-/m0/s1
InChI KeyDEKFLPVFTLGVJM-FQSCWMPHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dracocephalum ruyschianaJEOL database
    • Selenge, E., et al, J. Nat. Prod. 76, 186 (2013)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • Flavonoid-7-o-glycoside
    • 

  • 4p-methoxyflavonoid-skeleton
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • 5-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.07ALOGPS
logP-3.2ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)7.31ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area378.43 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity214.39 m³·mol⁻¹ChemAxon
Polarizability93.62 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29416288  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71716454  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Selenge, E., et al. (2013). Selenge, E., et al, J. Nat. Prod. 76, 186 (2013). J. Nat. Prod..