NP-MRD: Showing NP-Card for 4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate (NP0247084)

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Record Information

Version

2.0

Created at

2022-09-07 08:46:16 UTC

Updated at

2022-09-07 08:46:16 UTC

NP-MRD ID

NP0247084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate

Description

4-(5-Hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl acetate belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate is found in Garcinia dulcis. 4-(5-Hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514362D          

 62 66  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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 O   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.8579    0.0000    0.0000 C   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
    3.5724   -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
    2.8579   -1.6500    0.0000 O   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
    4.2868   -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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   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
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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   -1.2375    0.0000 C   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
   -3.5724   -1.2375    0.0000 C   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
   -3.5724   -0.4125    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
   -2.8579   -0.0000    0.0000 O   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 O   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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    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  1  0  0  0  0
  4  5  1  0  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  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
 11 22  1  0  0  0  0
 18 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  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 53 58  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   13.8447    3.7992   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4745    3.2746   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2084    2.1037   -1.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4866    4.0160   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2207    3.4604   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289    3.6141   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605    3.0856   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    2.3733    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.7888    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    1.8531    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826    1.3065    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378    0.6548    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.1023    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -0.5883    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -1.1176    0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -1.8272   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4605   -1.3407   -0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.7532    0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3677    0.1199    1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    0.7464    1.5218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1747    1.3011    2.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3225    2.5164   -2.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    1.7455    0.4221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8346    2.9736    0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    3.6466    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    5.0066    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    3.0750   -0.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555   -3.2465    0.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8111   -3.5980   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -4.2010    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880   -4.5257   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515   -4.4701    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -4.0129   -0.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7865   -4.4061   -1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -5.7263   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -6.0488   -3.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -6.6215   -1.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2912   -4.2469    2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -4.5498    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -0.6917   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.1347   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -0.2880   -2.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    0.5477   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    1.1118   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    1.0463   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6298    2.2101    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    2.7478    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3597    3.2019   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7921    4.8542   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4444    3.7381   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719    4.1682   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986    3.2263   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    2.3786    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.1961    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -1.7345   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -1.3139   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -1.6598    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.5774    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -0.0187    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    2.9432    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1936    0.6495    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0921    2.5064   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8507    2.9649   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -0.5350   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146    0.6776   -4.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -0.2321   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.2854   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    5.7015   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.8871    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0247084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=CC(O)=C4C(OC=C(C4=O)C4=CC=C(OC(C)=O)C=C4)=C3)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3

> <INCHI_KEY>
YZCUKNHEZJTCLY-UHFFFAOYSA-N

> <FORMULA>
C41H44O21

> <MOLECULAR_WEIGHT>
872.782

> <EXACT_MASS>
872.237508437

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
85.64907552222049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(acetyloxy)-6-methyl-2-{[3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.642457375333335

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.281960076256137

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8523353217605023

> <JCHEM_POLAR_SURFACE_AREA>
267.54999999999995

> <JCHEM_REFRACTIVITY>
198.75740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-bis(acetyloxy)-6-methyl-2-{[3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxochromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   11                                                       
CONECT   23   18   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   23                                                       
CONECT   33    9   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38    7   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    4   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53    2   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

View in JSmol

Synonyms

Value	Source
4-(5-Hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl acetic acid	Generator

Chemical Formula

C₄₁H₄₄O₂₁

Average Mass

872.7820 Da

Monoisotopic Mass

872.23751 Da

IUPAC Name

4,5-bis(acetyloxy)-6-methyl-2-{[3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

Traditional Name

4,5-bis(acetyloxy)-6-methyl-2-{[3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxochromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=CC(O)=C4C(OC=C(C4=O)C4=CC=C(OC(C)=O)C=C4)=C3)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3

InChI Key

YZCUKNHEZJTCLY-UHFFFAOYSA-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
Garcinia dulcis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Phenol ester
1-benzopyran
Phenoxy compound
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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
logP	2.76	ALOGPS
logP	2.64	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	267.55 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	198.76 m³·mol⁻¹	ChemAxon
Polarizability	85.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate (NP0247084)

MOL for NP0247084 (4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

3D MOL for NP0247084 (4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

3D SDF for NP0247084 (4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

3D-SDF for NP0247084 (4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

PDB for NP0247084 (4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

3D PDB for NP0247084 (4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

SMILES for NP0247084 (4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

INCHI for NP0247084 (4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

Structure for NP0247084 (4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)

3D Structure for NP0247084 (4-(5-hydroxy-4-oxo-7-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-3-yl)phenyl acetate)