NP-MRD: Showing NP-Card for 6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+ (NP0028296)

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Record Information

Version

2.0

Created at

2021-06-19 20:13:37 UTC

Updated at

2021-06-29 23:54:59 UTC

NP-MRD ID

NP0028296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+

Provided By

JEOL Database JEOL Logo

Description

6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+ is found in Dicliptera riparia. 6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+ was first documented in 2002 (Luo, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122133D          

 83 87  0  0  0  0            999 V2000
   -8.3268    1.7037   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9603    1.8792   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3182    1.4502   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745    1.3349    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    1.5005   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    1.3916    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185    0.4728    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.4109    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -0.3944    3.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6391    2.1883    2.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -8.3268    1.7037   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9603    1.8792   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8233    1.3916    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185    0.4728    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3672   -3.7116    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -3.5553   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -0.7981    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -2.0120    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    0.0233    3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984   -1.6820    4.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.7657    5.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    0.7630    6.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    2.0277    4.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    2.4624    5.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    4.0988    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    2.4654    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    3.2758    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    4.6057    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    1.9536   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    2.1521   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 31  1  0
 31 29  1  0
 39 42  1  0
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 11  9  1  0
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 33 35  1  0
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 35 37  1  0
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 37 15  1  0
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 15 16  1  0
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 13 14  1  0
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 39 13  2  0
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 22 23  1  0
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 20 59  1  1
 24 64  1  6
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  1 50  1  0
 41 78  1  0
 41 79  1  0
 41 80  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
M  END


  Mrv1652306192122133D          

 83 87  0  0  0  0            999 V2000
   -8.3268    1.7037   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9603    1.8792   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0413    1.7405   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182    1.4502   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745    1.3349    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    1.5005   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    1.3916    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185    0.4728    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.4109    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -0.3944    3.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    1.3502    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.3276    3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    2.1883    2.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    2.2296    3.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    0.9562    3.9444 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8179    0.4223    2.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -0.8485    2.8015 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7299   -1.4213    1.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5474   -2.0448    0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -1.1361    0.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7649   -1.1167   -1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -2.4037   -1.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7919   -2.2496   -3.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -2.9659   -1.4369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1366   -4.3346   -1.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -4.8967   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -6.2767   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -4.3564   -1.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -2.9123    0.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5629   -3.1199    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -1.5418    0.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9874   -1.5612    2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -0.6460    3.5672 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4975   -1.8781    3.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.0348    4.9389 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7406    0.2539    5.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    1.2371    4.8026 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3253    1.7031    6.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    3.0990    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    4.0262    1.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    3.4135    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    3.1329    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    4.0435    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    2.2470    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    2.2972    0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    1.8046   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    1.9190   -2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6466    2.4561   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6059   -0.2522    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0843   -0.6547    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -0.1150    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -3.0999   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -3.2053   -3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -1.8425   -3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -1.5418   -3.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -2.3782   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -6.6878   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -6.9206   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -6.2399   -3.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -3.7116    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -3.5553   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -0.7981    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -2.0120    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    0.0233    3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984   -1.6820    4.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.7657    5.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    0.7630    6.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    2.0277    4.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    2.4624    5.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    4.0988    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    2.4654    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    3.2758    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    4.6057    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    1.9536   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    2.1521   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 31  1  0  0  0  0
 31 29  1  0  0  0  0
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 11  9  1  0  0  0  0
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 46  6  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 33  1  0  0  0  0
 42 43  1  0  0  0  0
 39 40  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  0  0  0  0
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 25 26  1  0  0  0  0
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 17 18  1  0  0  0  0
 32 71  1  0  0  0  0
 20 59  1  1  0  0  0
 24 64  1  6  0  0  0
 29 68  1  1  0  0  0
 30 69  1  0  0  0  0
 31 70  1  6  0  0  0
 23 61  1  0  0  0  0
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 22 60  1  1  0  0  0
 34 73  1  0  0  0  0
 33 72  1  6  0  0  0
 15 55  1  1  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 17 56  1  1  0  0  0
 37 76  1  6  0  0  0
 38 77  1  0  0  0  0
 35 74  1  1  0  0  0
 36 75  1  0  0  0  0
 12 54  1  0  0  0  0
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  5 52  1  0  0  0  0
  4 51  1  0  0  0  0
 47 83  1  0  0  0  0
 46 82  1  0  0  0  0
 43 81  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2OC(=C([H])C(=O)C2=C([H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=C1OC([H])([H])[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O16/c1-12-27(44-13(2)32)23(36)25(38)30(43-12)42-11-20-21(34)22(35)24(37)31(47-20)46-19-9-16-17(33)10-18(14-5-7-15(40-3)8-6-14)45-28(16)26(39)29(19)41-4/h5-10,12,20-25,27,30-31,34-39H,11H2,1-4H3/t12-,20+,21+,22-,23-,24+,25-,27-,30+,31+/m1/s1

> <INCHI_KEY>
ISVJQJMGKFYXBW-QBBZNJNMSA-N

> <FORMULA>
C31H36O16

> <MOLECULAR_WEIGHT>
664.613

> <EXACT_MASS>
664.200335079

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.57389988043036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.5059564380000002

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.934856969047022

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.473432033376355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860145010294

> <JCHEM_POLAR_SURFACE_AREA>
229.35999999999996

> <JCHEM_REFRACTIVITY>
156.02490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -8.3268    1.7037   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9603    1.8792   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0413    1.7405   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182    1.4502   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745    1.3349    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    1.5005   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    1.3916    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185    0.4728    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.4109    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -0.3944    3.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    1.3502    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.3276    3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    2.1883    2.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    2.2296    3.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5629   -3.1199    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9874   -1.5612    2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -0.6460    3.5672 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4975   -1.8781    3.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7406    0.2539    5.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    1.2371    4.8026 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3253    1.7031    6.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4858    4.0262    1.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    3.4135    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    3.1329    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    4.0435    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    2.2470    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    2.2972    0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    1.8046   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    1.9190   -2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6466    2.4561   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5124    0.6900   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9254    1.8419   -3.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3334    1.3122   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    1.1266    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -0.2522    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.6312    4.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.2584    4.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -1.5433    3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827   -2.2143    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843   -0.6547    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -0.1150    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -3.0999   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -3.2053   -3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -1.8425   -3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -1.5418   -3.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -2.3782   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -6.6878   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -6.9206   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -6.2399   -3.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -3.7116    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -3.5553   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -0.7981    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -2.0120    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    0.0233    3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984   -1.6820    4.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.7657    5.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    0.7630    6.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    2.0277    4.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    2.4624    5.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    4.0988    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    2.4654    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    3.2758    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    4.6057    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    1.9536   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    2.1521   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 31  1  0
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 27 65  1  0
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 27 67  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.327   1.704  -2.665  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.960   1.879  -3.016  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.041   1.740  -2.014  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.318   1.450  -0.679  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.274   1.335   0.250  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.937   1.500  -0.139  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.823   1.392   0.826  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.818   0.473   1.803  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.676   0.411   2.726  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.653  -0.394   3.648  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.573   1.350   2.475  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.575   1.328   3.279  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.639   2.188   2.999  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.756   2.230   3.789  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.417   0.956   3.944  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.818   0.422   2.679  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.485  -0.849   2.801  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.730  -1.421   1.392  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.547  -2.045   0.876  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.616  -1.136   0.289  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.765  -1.117  -1.134  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.558  -2.404  -1.724  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.792  -2.250  -3.226  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.149  -2.966  -1.437  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.137  -4.335  -1.921  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.073  -4.897  -2.166  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.091  -6.277  -2.720  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.147  -4.356  -1.941  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.834  -2.912   0.072  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.563  -3.120   0.370  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.184  -1.542   0.657  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.987  -1.561   2.080  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.800  -0.646   3.567  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.497  -1.878   3.754  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.499  -0.035   4.939  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.741   0.254   5.603  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.666   1.237   4.803  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.325   1.703   6.118  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.524   3.099   1.940  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.486   4.026   1.615  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.719   3.414   1.236  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.355   3.133   1.170  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.248   4.043   0.150  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.690   2.247   1.418  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.796   2.297   0.609  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.673   1.805  -1.482  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.715   1.919  -2.408  0.00  0.00           C+0
HETATM   48  H   UNK     0      -8.647   2.456  -1.936  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.512   0.690  -2.295  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.925   1.842  -3.570  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.333   1.312  -0.323  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.529   1.127   1.287  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.606  -0.252   1.961  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.618   0.631   4.112  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.756   0.258   4.474  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.827  -1.543   3.341  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.483  -2.214   1.433  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.084  -0.655   0.692  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.783  -0.115   0.639  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.321  -3.100  -1.353  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.704  -3.205  -3.751  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.791  -1.843  -3.414  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.078  -1.542  -3.661  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.401  -2.378  -1.987  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.892  -6.688  -2.966  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.566  -6.921  -1.976  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.689  -6.240  -3.635  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.367  -3.712   0.600  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.994  -3.555  -0.395  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.485  -0.798   0.252  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.127  -2.012   2.216  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.467   0.023   3.009  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.198  -1.682   4.409  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.987  -0.766   5.577  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.490   0.763   6.401  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.274   2.028   4.344  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.723   2.462   5.989  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.232   4.099   0.554  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.571   2.465   0.706  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.362   3.276   2.109  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.044   4.606   0.213  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.651   1.954  -1.824  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.487   2.152  -3.445  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    4   47    2                                                  
CONECT    4    5    3   51                                                  
CONECT    5    6    4   52                                                  
CONECT    6    5   46    7                                                  
CONECT    7    8   45    6                                                  
CONECT    8    9    7   53                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12   44    9                                                  
CONECT   12   13   11   54                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15                                                       
CONECT   15   37   16   14   55                                             
CONECT   16   15   17                                                       
CONECT   17   16   33   18   56                                             
CONECT   18   19   17   57   58                                             
CONECT   19   18   20                                                       
CONECT   20   31   21   19   59                                             
CONECT   21   22   20                                                       
CONECT   22   24   21   23   60                                             
CONECT   23   22   61   62   63                                             
CONECT   24   29   22   25   64                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   65   66   67                                             
CONECT   28   26                                                            
CONECT   29   31   24   30   68                                             
CONECT   30   29   69                                                       
CONECT   31   20   29   32   70                                             
CONECT   32   31   71                                                       
CONECT   33   35   17   34   72                                             
CONECT   34   33   73                                                       
CONECT   35   33   37   36   74                                             
CONECT   36   35   75                                                       
CONECT   37   35   15   38   76                                             
CONECT   38   37   77                                                       
CONECT   39   42   40   13                                                  
CONECT   40   39   41                                                       
CONECT   41   40   78   79   80                                             
CONECT   42   39   44   43                                                  
CONECT   43   42   81                                                       
CONECT   44   42   11   45                                                  
CONECT   45   44    7                                                       
CONECT   46   47    6   82                                                  
CONECT   47    3   46   83                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    8                                                            
CONECT   54   12                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
CONECT   81   43                                                            
CONECT   82   46                                                            
CONECT   83   47                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₁₆

Average Mass

664.6130 Da

Monoisotopic Mass

664.20034 Da

IUPAC Name

(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

Traditional Name

(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C2OC(=C([H])C(=O)C2=C([H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=C1OC([H])([H])[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C31H36O16/c1-12-27(44-13(2)32)23(36)25(38)30(43-12)42-11-20-21(34)22(35)24(37)31(47-20)46-19-9-16-17(33)10-18(14-5-7-15(40-3)8-6-14)45-28(16)26(39)29(19)41-4/h5-10,12,20-25,27,30-31,34-39H,11H2,1-4H3/t12-,20+,21+,22-,23-,24+,25-,27-,30+,31+/m1/s1

InChI Key

ISVJQJMGKFYXBW-QBBZNJNMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dicliptera riparia	JEOL database	Luo, Y., et al, Phytochemistry 61, 449 (2002)

Chemical Taxonomy

Classification

Not classified

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	0.9	ALOGPS
logP	-0.51	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.02 m³·mol⁻¹	ChemAxon
Polarizability	65.57 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

Not Available

References

General References

Luo, Y., et al. (2002). Luo, Y., et al, Phytochemistry 61, 449 (2002). Phytochem..

Showing NP-Card for 6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+ (NP0028296)

MOL for NP0028296 (6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+)

3D MOL for NP0028296 (6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+)

3D SDF for NP0028296 (6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+)

3D-SDF for NP0028296 (6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+)

PDB for NP0028296 (6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+)

3D PDB for NP0028296 (6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+)

SMILES for NP0028296 (6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+)

INCHI for NP0028296 (6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+)

Structure for NP0028296 (6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+)

3D Structure for NP0028296 (6,8-dihydroxy-7,4'-dimethoxyflavone-6-O-(4-acetyl-alpha-L-rhamnopyranosyl+)