NP-MRD: Showing NP-Card for 6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside (NP0036609)

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Record Information

Version

2.0

Created at

2021-06-20 19:44:13 UTC

Updated at

2021-06-30 00:08:21 UTC

NP-MRD ID

NP0036609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside is found in Paepalanthus geniculatus. 6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside was first documented in 2012 (Amaral, F. P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121443D          

 77 81  0  0  0  0            999 V2000
   -2.5737    4.9284   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    4.0613   -3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8944    2.2233   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3669    0.3438    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -0.7495    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -1.1804    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -0.6116    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -2.3031    2.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -2.9213    3.4902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8289   -4.1067    2.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2183   -0.6828   -4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9922    0.4126   -5.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
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   -2.9897   -6.5424    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -0.9487   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    0.0401   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    3.4102   -4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0
 15 16  1  0
 26 35  2  0
 17 18  1  0
 18 19  2  0
 30 33  2  0
 19 20  1  0
 33 35  1  0
 20 21  2  0
 28 30  1  0
 42 12  1  0
 12 13  1  0
 13 14  1  0
 14 38  1  0
 38 40  1  0
 40 42  1  0
 21 23  1  0
 12 11  1  0
 26 27  1  0
 11 10  1  0
 23 24  2  0
 24 18  1  0
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 27 28  2  0
 46 45  1  0
 21 22  1  0
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 26 25  1  0
 44  5  1  0
 28 29  1  0
  5  4  2  0
  4  3  1  0
 35 36  1  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 36 16  1  0
 46 47  1  0
 31 32  1  0
  5  6  1  0
 16 17  2  0
  6  7  2  0
 33 34  1  0
  7  8  1  0
  8 10  1  0
 17 25  1  0
  8  9  2  0
 42 43  1  0
 40 41  1  0
 38 39  1  0
 14 15  1  0
 27 63  1  0
 19 58  1  0
 20 59  1  0
 23 61  1  0
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 29 64  1  0
 32 65  1  0
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 32 67  1  0
 34 68  1  0
 39 70  1  0
 43 74  1  0
 42 73  1  6
 14 57  1  1
 41 72  1  0
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 12 56  1  1
 38 69  1  6
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 45 76  1  0
 44 75  1  0
  4 51  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47 77  1  0
  6 52  1  0
  7 53  1  0
M  END


  Mrv1652306202121443D          

 77 81  0  0  0  0            999 V2000
   -2.5737    4.9284   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    4.0613   -3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    2.7763   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    2.2233   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    0.8817   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    0.3438    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -0.7495    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -1.1804    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -0.6116    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -2.3031    2.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -2.9213    3.4902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8289   -4.1067    2.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1117   -3.6216    2.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -4.6377    1.5291 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0286   -4.1672    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -2.8802    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -1.7867    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -1.8608    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -2.6098    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493   -2.6682    3.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -1.9752    4.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -2.0604    5.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -1.2218    4.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -1.1649    3.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.4907    0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.2877   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.0287   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    1.2890   -2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.5969   -2.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.2690   -3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    0.7475   -4.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -0.1673   -5.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -1.0538   -2.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -2.0796   -3.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -1.3228   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -2.6956   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -3.6452   -1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -5.7631    0.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -6.8407    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328   -6.3206    1.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6683   -7.2812    1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -5.2023    2.3586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5900   -5.7585    3.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    0.0997   -1.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    0.6466   -2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    1.9718   -3.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446    2.4797   -4.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    5.0402   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    5.9147   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2035    2.8170   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5761   -1.3484    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -3.2559    4.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -2.1947    3.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -4.5117    3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -5.0514    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -3.1513    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9655   -3.2494    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270   -1.5009    6.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -0.6769    5.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.5807    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    1.8436   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    2.5557   -3.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -0.6828   -4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.8684   -5.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    0.4126   -5.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -2.9336   -3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -5.3944   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -6.4409   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -6.8711    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -7.8637    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -4.7959    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -6.5424    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -0.9487   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    0.0401   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    3.4102   -4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0  0  0  0
 15 16  1  0  0  0  0
 26 35  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 30 33  2  0  0  0  0
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 33 35  1  0  0  0  0
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 28 30  1  0  0  0  0
 42 12  1  0  0  0  0
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 38 40  1  0  0  0  0
 40 42  1  0  0  0  0
 21 23  1  0  0  0  0
 12 11  1  0  0  0  0
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 11 10  1  0  0  0  0
 23 24  2  0  0  0  0
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  3 46  2  0  0  0  0
 27 28  2  0  0  0  0
 46 45  1  0  0  0  0
 21 22  1  0  0  0  0
 45 44  2  0  0  0  0
 26 25  1  0  0  0  0
 44  5  1  0  0  0  0
 28 29  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
 35 36  1  0  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 36 16  1  0  0  0  0
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 31 32  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  2  0  0  0  0
  6  7  2  0  0  0  0
 33 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 17 25  1  0  0  0  0
  8  9  2  0  0  0  0
 42 43  1  0  0  0  0
 40 41  1  0  0  0  0
 38 39  1  0  0  0  0
 14 15  1  0  0  0  0
 27 63  1  0  0  0  0
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 22 60  1  0  0  0  0
 29 64  1  0  0  0  0
 32 65  1  0  0  0  0
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 32 67  1  0  0  0  0
 34 68  1  0  0  0  0
 39 70  1  0  0  0  0
 43 74  1  0  0  0  0
 42 73  1  6  0  0  0
 14 57  1  1  0  0  0
 41 72  1  0  0  0  0
 40 71  1  1  0  0  0
 12 56  1  1  0  0  0
 38 69  1  6  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 45 76  1  0  0  0  0
 44 75  1  0  0  0  0
  4 51  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
 47 77  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O1)C([H])=C(O[H])C(OC([H])([H])[H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O15/c1-42-19-11-14(3-9-17(19)34)4-10-22(36)44-13-21-24(37)27(40)28(41)32(46-21)47-31-26(39)23-20(12-18(35)30(43-2)25(23)38)45-29(31)15-5-7-16(33)8-6-15/h3-12,21,24,27-28,32-35,37-38,40-41H,13H2,1-2H3/b10-4+/t21-,24-,27+,28-,32+/m0/s1

> <INCHI_KEY>
GULOTKMXYIEWNB-ZNRAKORDSA-N

> <FORMULA>
C32H30O15

> <MOLECULAR_WEIGHT>
654.577

> <EXACT_MASS>
654.158470266

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.65639642808802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.5737128906666666

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.208748834523771

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.895682513849309

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110339111198

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
161.76960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -2.5737    4.9284   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    4.0613   -3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    2.7763   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    2.2233   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    0.8817   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    0.3438    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -0.7495    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -1.1804    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -0.6116    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -2.3031    2.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -2.9213    3.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -4.1067    2.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1117   -3.6216    2.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0286   -4.1672    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3507   -1.7867    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -1.8608    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -2.6098    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493   -2.6682    3.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -1.9752    4.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -2.0604    5.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -1.2218    4.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -1.1649    3.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.4907    0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.2877   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.0287   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    1.2890   -2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    2.5969   -2.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7062    0.7475   -4.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -0.1673   -5.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -1.0538   -2.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -2.0796   -3.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0296   -2.6956   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8328   -6.3206    1.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5900   -5.7585    3.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6343    0.6466   -2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    1.9718   -3.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446    2.4797   -4.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    5.0402   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    5.9147   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2035    2.8170   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3901   -3.2559    4.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9270   -1.5009    6.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -0.6769    5.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.5807    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    1.8436   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    2.5557   -3.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -0.6828   -4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.8684   -5.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    0.4126   -5.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -2.9336   -3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -5.3944   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -6.4409   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -6.8711    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -7.8637    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -4.7959    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -6.5424    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -0.9487   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    0.0401   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    3.4102   -4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0
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 44  5  1  0
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  5  6  1  0
 16 17  2  0
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 34 68  1  0
 39 70  1  0
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 42 73  1  6
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 41 72  1  0
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 12 56  1  1
 38 69  1  6
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  4 51  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47 77  1  0
  6 52  1  0
  7 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.574   4.928  -2.255  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.401   4.061  -3.023  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.538   2.776  -2.564  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.894   2.223  -1.455  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.114   0.882  -1.088  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.367   0.344   0.061  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.699  -0.750   0.764  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.843  -1.180   1.889  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.828  -0.612   2.254  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.391  -2.303   2.415  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.657  -2.921   3.490  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.829  -4.107   2.972  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.112  -3.622   2.003  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.999  -4.638   1.529  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.029  -4.167   0.633  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.825  -2.880   0.175  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.351  -1.787   0.758  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.140  -1.861   2.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.323  -2.610   2.072  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.049  -2.668   3.263  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.598  -1.975   4.380  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.339  -2.060   5.521  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.431  -1.222   4.329  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.704  -1.165   3.137  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.168  -0.491   0.307  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.435  -0.288  -0.832  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.294   1.029  -1.256  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.563   1.289  -2.407  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.424   2.597  -2.795  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.039   0.269  -3.163  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.706   0.748  -4.263  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.462  -0.167  -5.045  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.109  -1.054  -2.730  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.453  -2.080  -3.448  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.847  -1.323  -1.558  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.030  -2.696  -1.062  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.537  -3.645  -1.668  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.212  -5.763   0.830  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.064  -6.841   0.412  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.833  -6.321   1.795  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.668  -7.281   1.128  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.713  -5.202   2.359  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.590  -5.758   3.342  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.983   0.100  -1.864  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.634   0.647  -2.970  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.404   1.972  -3.309  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.045   2.480  -4.406  0.00  0.00           O+0
HETATM   48  H   UNK     0      -2.957   5.040  -1.236  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.595   5.915  -2.729  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.535   4.583  -2.254  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.204   2.817  -0.864  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.478   0.907   0.345  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.576  -1.348   0.559  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.390  -3.256   4.232  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.006  -2.195   3.990  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.276  -4.512   3.831  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.546  -5.051   2.386  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.689  -3.151   1.203  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.965  -3.249   3.317  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.927  -1.501   6.200  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.070  -0.677   5.195  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.785  -0.581   3.100  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.746   1.844  -0.698  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.122   2.556  -3.608  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.218  -0.683  -4.446  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.806  -0.868  -5.570  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.992   0.413  -5.806  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.240  -2.934  -3.009  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.291  -5.394  -0.070  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.713  -6.441  -0.201  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.348  -6.871   2.611  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.049  -7.864   0.642  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.338  -4.796   1.554  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.990  -6.542   2.911  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.154  -0.949  -1.636  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.306   0.040  -3.571  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.751   3.410  -4.459  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3   46    4    2                                                  
CONECT    4    5    3   51                                                  
CONECT    5   44    4    6                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8   53                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   12   10   54   55                                             
CONECT   12   42   13   11   56                                             
CONECT   13   12   14                                                       
CONECT   14   13   38   15   57                                             
CONECT   15   16   14                                                       
CONECT   16   15   36   17                                                  
CONECT   17   18   16   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   60                                                       
CONECT   23   21   24   61                                                  
CONECT   24   23   18   62                                                  
CONECT   25   26   17                                                       
CONECT   26   35   27   25                                                  
CONECT   27   26   28   63                                                  
CONECT   28   30   27   29                                                  
CONECT   29   28   64                                                       
CONECT   30   33   28   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   65   66   67                                             
CONECT   33   30   35   34                                                  
CONECT   34   33   68                                                       
CONECT   35   26   33   36                                                  
CONECT   36   37   35   16                                                  
CONECT   37   36                                                            
CONECT   38   14   40   39   69                                             
CONECT   39   38   70                                                       
CONECT   40   38   42   41   71                                             
CONECT   41   40   72                                                       
CONECT   42   12   40   43   73                                             
CONECT   43   42   74                                                       
CONECT   44   45    5   75                                                  
CONECT   45   46   44   76                                                  
CONECT   46    3   45   47                                                  
CONECT   47   46   77                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   34                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   47                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -2.5737    4.9284   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    4.0613   -3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    2.7763   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    2.2233   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    0.8817   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    0.3438    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -0.7495    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -1.1804    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -0.6116    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -2.3031    2.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -2.9213    3.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -4.1067    2.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1117   -3.6216    2.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -4.6377    1.5291 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0286   -4.1672    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -2.8802    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -1.7867    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -1.8608    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -2.6098    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493   -2.6682    3.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -1.9752    4.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -2.0604    5.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -1.2218    4.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -1.1649    3.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.4907    0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.2877   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.0287   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    1.2890   -2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀O₁₅

Average Mass

654.5770 Da

Monoisotopic Mass

654.15847 Da

IUPAC Name

[(2S,3R,4R,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[(2S,3R,4R,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)C2=C(O1)C([H])=C(O[H])C(OC([H])([H])[H])=C2O[H]

InChI Identifier

InChI=1S/C32H30O15/c1-42-19-11-14(3-9-17(19)34)4-10-22(36)44-13-21-24(37)27(40)28(41)32(46-21)47-31-26(39)23-20(12-18(35)30(43-2)25(23)38)45-29(31)15-5-7-16(33)8-6-15/h3-12,21,24,27-28,32-35,37-38,40-41H,13H2,1-2H3/b10-4+/t21-,24-,27+,28-,32+/m0/s1

InChI Key

GULOTKMXYIEWNB-ZNRAKORDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Actinocephalus geniculatus	JEOL database	Amaral, F. P., et al, J. Nat. Prod. 75, 547 (2012)

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	2.84	ALOGPS
logP	2.57	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.77 m³·mol⁻¹	ChemAxon
Polarizability	62.66 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

Amaral, F. P., et al. (2012). Amaral, F. P., et al, J. Nat. Prod. 75, 547 (2012). J. Nat. Prod..

Showing NP-Card for 6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside (NP0036609)

MOL for NP0036609 (6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside)

3D MOL for NP0036609 (6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside)

3D SDF for NP0036609 (6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside)

3D-SDF for NP0036609 (6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside)

PDB for NP0036609 (6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside)

3D PDB for NP0036609 (6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside)

SMILES for NP0036609 (6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside)

INCHI for NP0036609 (6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside)

Structure for NP0036609 (6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside)

3D Structure for NP0036609 (6-methoxykaempferol-3-O-(6-E-feruloyl)-beta-D-glucopyranoside)