NP-MRD: Showing NP-Card for 2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0230542)

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Record Information

Version

2.0

Created at

2022-09-06 11:01:32 UTC

Updated at

2022-09-06 11:01:33 UTC

NP-MRD ID

NP0230542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

2-[(6-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)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. 2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Onobrychis viciifolia and Vicia amurensis. 2-[(6-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515352D          

 66 72  0  0  0  0            999 V2000
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   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
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    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
    0.7145   -7.8375    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
    2.1434   -7.8375    0.0000 O   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
    2.1434   -6.1875    0.0000 C   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
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    4.2868   -6.6000    0.0000 O   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
    4.2868   -4.9500    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
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    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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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -2.4750    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
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 27 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
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 39 46  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 49 57  1  0  0  0  0
 57 58  1  0  0  0  0
 47 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 22 61  1  0  0  0  0
 61 62  1  0  0  0  0
  5 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
  3 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
   10.1468   -3.7900   -3.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3663   -3.8747   -1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   -3.1190   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6506   -2.2321   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -1.5062   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252   -0.5864   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    0.1180    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    1.0494   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    1.2660   -1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    1.7322    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.6551    0.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0659    1.9259    0.9172 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7620    0.9620    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.5161   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    1.3980   -1.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3513    0.7291   -1.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    0.4008   -0.9721 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8084   -1.7391    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -2.9365   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -3.2443   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3390   -4.6672   -3.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -4.0233   -4.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   -4.3729   -5.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4464   -2.3123   -3.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0931   -4.8198    1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017   -4.6358    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   -5.6402    3.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683   -3.4600    3.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6327   -1.2072    3.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2751    1.7150    0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2488    1.0641   -0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549    1.6326   -1.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0089    1.1649   -2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9896    3.0973   -1.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3401    3.4059   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    3.8693   -0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0163    4.3551   -1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291    3.1441    0.7541 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2106    2.8075   -0.8640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3612    2.7642   -2.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    2.6445   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5653    1.2921    2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    2.2178    3.0522 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2980    1.8687    3.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    3.6443    2.6131 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6996    4.3622    3.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    3.9003    1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7820    4.3735    1.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591   -1.6846    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   -2.5817    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9491   -3.3001    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581   -4.2064    0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4962   -4.7650   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0798   -3.6968   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243   -2.9767   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -2.1092   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -0.4505   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256    0.0108    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    2.8523   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    2.6435    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -0.3949   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    0.0501    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    1.7593   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.0882   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66114  1  0
M  END


  Mrv1533004251515352D          

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M  END
> <DATABASE_ID>
NP0230542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C(O)=C4)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)OC(C)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O23/c1-15-29(50)33(54)36(57)41(60-15)66-40-35(56)31(52)26(14-59-42-39(34(55)30(51)16(2)61-42)64-27(49)9-5-17-4-7-21(46)24(10-17)58-3)63-43(40)65-38-32(53)28-23(48)12-19(44)13-25(28)62-37(38)18-6-8-20(45)22(47)11-18/h4-13,15-16,26,29-31,33-36,39-48,50-52,54-57H,14H2,1-3H3

> <INCHI_KEY>
XQSMSRSJNXQHLT-UHFFFAOYSA-N

> <FORMULA>
C43H48O23

> <MOLECULAR_WEIGHT>
932.834

> <EXACT_MASS>
932.258637806

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
91.65856484956853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
0.9799674766666673

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.868289219710902

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372265623912402

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685847403783062

> <JCHEM_POLAR_SURFACE_AREA>
359.9700000000001

> <JCHEM_REFRACTIVITY>
219.02649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.001 -19.250   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   65                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   61                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   47                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36   26   38                                                  
CONECT   38   37                                                            
CONECT   39   27   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   39                                                       
CONECT   47   24   48   59                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   49   58                                                  
CONECT   58   57                                                            
CONECT   59   47   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   22   62                                                  
CONECT   62   61                                                            
CONECT   63    5   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64    3   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Value	Source
2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₃H₄₈O₂₃

Average Mass

932.8340 Da

Monoisotopic Mass

932.25864 Da

IUPAC Name

2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C(O)=C4)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)OC(C)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C43H48O23/c1-15-29(50)33(54)36(57)41(60-15)66-40-35(56)31(52)26(14-59-42-39(34(55)30(51)16(2)61-42)64-27(49)9-5-17-4-7-21(46)24(10-17)58-3)63-43(40)65-38-32(53)28-23(48)12-19(44)13-25(28)62-37(38)18-6-8-20(45)22(47)11-18/h4-13,15-16,26,29-31,33-36,39-48,50-52,54-57H,14H2,1-3H3

InChI Key

XQSMSRSJNXQHLT-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
Onobrychis viciifolia	LOTUS Database	35616633
Vicia amurensis	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
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Catechol
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
Fatty acid ester
Oxane
Fatty acyl
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	2.13	ALOGPS
logP	0.98	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	359.97 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	219.03 m³·mol⁻¹	ChemAxon
Polarizability	91.66 Å³	ChemAxon
Number of Rings	7	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

73109610

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0230542)

MOL for NP0230542 (2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0230542 (2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0230542 (2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0230542 (2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0230542 (2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0230542 (2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0230542 (2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0230542 (2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0230542 (2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0230542 (2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-4,5-dihydroxy-6-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)