NP-MRD: Showing NP-Card for 6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0195555)

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Record Information

Version

2.0

Created at

2022-09-04 13:26:26 UTC

Updated at

2022-09-04 13:26:26 UTC

NP-MRD ID

NP0195555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Description

6-{[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is found in Astragalus caprinus. 6-{[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523422D          

 72 79  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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 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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.0000    0.0000    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
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
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   -2.8579   -1.6500    0.0000 O   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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 47  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
  4 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 62 69  1  0  0  0  0
 69 70  1  0  0  0  0
 60 71  1  0  0  0  0
  2 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
   -1.4822    0.6869   -3.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    1.9074   -2.8975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2247    1.9147   -2.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    2.8063   -1.1540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8991    2.8605   -0.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    2.5052    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    1.0373    1.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3807    0.7956    2.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -0.5987    2.7096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1800   -0.5951    4.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -0.5021    4.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.5245    4.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -2.9192    4.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -3.4107    4.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -4.7570    5.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -5.6735    5.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9800   -3.8872    4.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -1.2416    4.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843   -0.0542    4.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    0.1522    5.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    1.3965    5.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4690    1.5931    5.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535    2.4956    4.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744    2.3192    4.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    3.4239    4.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    1.0578    4.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3292    1.7637    4.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3487   -2.7406    2.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8137   -3.0495    1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -0.2744    1.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5833    0.7966    2.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    0.1939    0.4167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9575   -0.8641   -0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -1.2395   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -0.5582   -2.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -2.3722   -2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.7403   -3.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -3.8514   -3.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -4.1677   -5.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -5.2130   -5.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -5.9566   -5.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6847   -5.6429   -3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -4.5914   -3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    4.2076   -1.6438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3833    5.0662   -1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    4.2476   -3.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5506    3.9974   -3.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    5.0933   -4.4247 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1992    5.5634   -3.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    4.6506   -3.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    3.3952   -4.7164 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2101    2.8328   -5.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    3.6487   -6.0194 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6940    2.4569   -6.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    4.7262   -5.8958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6353    5.8734   -6.5666 O   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>
NP0195555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(O)C(O)C(O)C3O)C(O)C2OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(OC2OCC(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H52O26/c1-16-28(53)39(69-43-33(58)29(54)23(51)14-63-43)36(61)44(65-16)64-15-25-38(68-26(52)11-4-17-2-7-19(47)8-3-17)35(60)41(71-45-34(59)31(56)32(57)42(62)72-45)46(67-25)70-40-30(55)27-22(50)12-21(49)13-24(27)66-37(40)18-5-9-20(48)10-6-18/h2-13,16,23,25,28-29,31-36,38-39,41-51,53-54,56-62H,14-15H2,1H3

> <INCHI_KEY>
CWFWURLMLQUOHI-UHFFFAOYSA-N

> <FORMULA>
C46H52O26

> <MOLECULAR_WEIGHT>
1020.896

> <EXACT_MASS>
1020.274681794

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
98.80758601168162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-0.4800956059999989

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.857276193876464

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371932862820262

> <JCHEM_PKA_STRONGEST_BASIC>
-3.948391567510366

> <JCHEM_POLAR_SURFACE_AREA>
409.6600000000001

> <JCHEM_REFRACTIVITY>
233.64430000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   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  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.620   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  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   71                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   58                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31    9   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41                                                            
CONECT   43   31   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    7   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   51                                                       
CONECT   58    4   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   71                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   69                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   62   70                                                  
CONECT   70   69                                                            
CONECT   71   60    2   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  158    0
END

View in JSmol

Synonyms

Value	Source
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₆H₅₂O₂₆

Average Mass

1020.8960 Da

Monoisotopic Mass

1020.27468 Da

IUPAC Name

6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(O)C(O)C(O)C3O)C(O)C2OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(OC2OCC(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C46H52O26/c1-16-28(53)39(69-43-33(58)29(54)23(51)14-63-43)36(61)44(65-16)64-15-25-38(68-26(52)11-4-17-2-7-19(47)8-3-17)35(60)41(71-45-34(59)31(56)32(57)42(62)72-45)46(67-25)70-40-30(55)27-22(50)12-21(49)13-24(27)66-37(40)18-5-9-20(48)10-6-18/h2-13,16,23,25,28-29,31-36,38-39,41-51,53-54,56-62H,14-15H2,1H3

InChI Key

CWFWURLMLQUOHI-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
Astragalus caprinus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Glycosyl compound
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Pyranone
Oxane
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Pyran
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.87	ALOGPS
logP	-0.48	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	409.66 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	233.64 m³·mol⁻¹	ChemAxon
Polarizability	98.81 Å³	ChemAxon
Number of Rings	8	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 6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0195555)

MOL for NP0195555 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0195555 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0195555 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0195555 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0195555 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0195555 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0195555 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0195555 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0195555 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0195555 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-2-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)