NP-MRD: Showing NP-Card for Miconioside A (NP0026333)

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Record Information

Version

2.0

Created at

2021-06-19 18:14:07 UTC

Updated at

2021-06-29 23:51:48 UTC

NP-MRD ID

NP0026333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Miconioside A

Provided By

JEOL Database JEOL Logo

Description

Miconioside A is found in Miconia trailii and Miconia traillii. Miconioside A was first documented in 2003 (PMID: 12542342). Based on a literature review very few articles have been published on MICONIOSIDE A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120143D          

 79 83  0  0  0  0            999 V2000
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   -1.7544    5.0042   -5.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7165    0.5442   -2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.0942    4.5308   -6.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6534    3.2735    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    2.1092   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    2.9764   -4.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  2  0
 30 28  1  0
 30 23  1  0
 16 38  1  0
 14 12  1  0
 12 11  2  0
 40 38  2  0
 40 11  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 26 27  1  0
 23 22  1  0
 40 41  1  0
 11  9  1  0
  9  8  1  0
  8  7  1  0
  7 41  1  0
  6  5  2  0
 30 31  1  0
 34 32  1  0
 34 36  1  0
 18 36  1  0
 18 19  1  0
 19 20  1  0
  6 42  1  0
  5  4  1  0
  4  3  2  0
  3 43  1  0
 43 42  2  0
  7  6  1  0
 16 17  1  0
 21 22  1  0
 20 32  1  0
  9 10  2  0
 12 13  1  0
 18 17  1  0
 14 15  1  0
 38 39  1  0
 36 37  1  0
  3  2  1  0
 34 35  1  0
  2  1  1  0
 23 24  1  0
 28 29  1  0
 32 33  1  0
 20 21  1  0
 27 64  1  0
 29 66  1  0
 28 65  1  6
 26 63  1  6
 23 60  1  6
 30 67  1  1
 31 68  1  0
 25 61  1  0
 25 62  1  0
 33 70  1  0
 32 69  1  6
 18 56  1  1
 21 58  1  0
 21 59  1  0
 20 57  1  1
 36 73  1  6
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 34 71  1  1
 35 72  1  0
  8 50  1  0
  8 51  1  0
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 43 79  1  0
 42 78  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652306192120143D          

 79 83  0  0  0  0            999 V2000
   -3.0942    4.5308   -6.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    5.0042   -5.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    4.4284   -5.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    4.9412   -5.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    4.4448   -4.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    3.4226   -3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    2.8736   -2.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6731    1.6293   -2.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7034    1.1491   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    0.5442   -2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    1.3734   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931    0.8879    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    0.2123    0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.0689    1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    0.5657    2.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    1.6871    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.8370    3.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.6528    4.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4718    0.5037    3.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -0.6760    4.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5539   -0.7365    3.2954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9627    3.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183   -2.1148    2.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3209   -1.0314    2.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -1.1741    2.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2790   -2.4713    2.5336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8171   -2.4104    3.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -3.6745    2.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0146   -4.8445    2.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -3.4389    3.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1734   -4.5506    3.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -0.6423    5.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8415   -1.8788    6.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -0.3752    6.2117 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8193   -0.1748    7.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    0.8375    5.5995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0020    0.9720    6.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    2.2334    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    2.9596    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    2.0636   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    2.5688   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    2.9066   -3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    3.4072   -4.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    4.7096   -5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    3.4718   -6.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    5.0945   -6.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    5.7368   -5.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    4.8670   -4.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    3.6602   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    1.8567   -3.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.8173   -3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.1421   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    0.7230    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -0.5022    3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    1.1012    3.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.2325    3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -1.5637    3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.1108    3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -0.6306    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -2.1718    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.3098    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770   -1.1240    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1345   -2.5923    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624   -3.3332    4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -3.8702    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -5.5190    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -3.4209    4.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -4.2984    3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.1442    5.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.7791    7.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -1.2625    6.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    0.1311    7.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    1.7503    5.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.7302    5.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.3140    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    3.8729    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    3.2735    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    2.1092   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    2.9764   -4.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  2  0  0  0  0
 30 28  1  0  0  0  0
 30 23  1  0  0  0  0
 16 38  1  0  0  0  0
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 40 11  1  0  0  0  0
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 26 27  1  0  0  0  0
 23 22  1  0  0  0  0
 40 41  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 41  1  0  0  0  0
  6  5  2  0  0  0  0
 30 31  1  0  0  0  0
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 18 36  1  0  0  0  0
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 19 20  1  0  0  0  0
  6 42  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
  3 43  1  0  0  0  0
 43 42  2  0  0  0  0
  7  6  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 20 32  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
 18 17  1  0  0  0  0
 14 15  1  0  0  0  0
 38 39  1  0  0  0  0
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  3  2  1  0  0  0  0
 34 35  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 20 21  1  0  0  0  0
 27 64  1  0  0  0  0
 29 66  1  0  0  0  0
 28 65  1  6  0  0  0
 26 63  1  6  0  0  0
 23 60  1  6  0  0  0
 30 67  1  1  0  0  0
 31 68  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 33 70  1  0  0  0  0
 32 69  1  6  0  0  0
 18 56  1  1  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 20 57  1  1  0  0  0
 36 73  1  6  0  0  0
 37 74  1  0  0  0  0
 34 71  1  1  0  0  0
 35 72  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  7 49  1  1  0  0  0
  5 48  1  0  0  0  0
  4 47  1  0  0  0  0
 43 79  1  0  0  0  0
 42 78  1  0  0  0  0
 13 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@]([H])(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C([H])([H])C2=O)=C(C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O14/c1-11-20(32)19-15(30)8-17(13-4-6-14(38-3)7-5-13)41-27(19)12(2)26(11)43-29-25(37)23(35)22(34)18(42-29)10-40-28-24(36)21(33)16(31)9-39-28/h4-7,16-18,21-25,28-29,31-37H,8-10H2,1-3H3/t16-,17-,18+,21-,22+,23-,24+,25+,28-,29-/m0/s1

> <INCHI_KEY>
CUEAVYXDEUPPTP-LNRHCFMRSA-N

> <FORMULA>
C29H36O14

> <MOLECULAR_WEIGHT>
608.593

> <EXACT_MASS>
608.210505839

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.02202632711366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.5992760880000001

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.923506388088967

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.516651956873126

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
144.4497

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.0942    4.5308   -6.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    5.0042   -5.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    4.4284   -5.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    4.9412   -5.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    4.4448   -4.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    3.4226   -3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    2.8736   -2.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6731    1.6293   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.1491   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    0.5442   -2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    1.3734   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931    0.8879    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    0.2123    0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.0689    1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    0.5657    2.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    1.6871    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.8370    3.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.6528    4.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4718    0.5037    3.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -0.6760    4.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5539   -0.7365    3.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9627    3.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183   -2.1148    2.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3209   -1.0314    2.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -1.1741    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790   -2.4713    2.5336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8171   -2.4104    3.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -3.6745    2.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0146   -4.8445    2.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -3.4389    3.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1734   -4.5506    3.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -0.6423    5.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8415   -1.8788    6.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8193   -0.1748    7.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0020    0.9720    6.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6618    2.9596    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    2.0636   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    2.5688   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    2.9066   -3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    3.4072   -4.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    4.7096   -5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6434    5.7368   -5.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    4.8670   -4.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    3.6602   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    1.8567   -3.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.8173   -3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.1421   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    0.7230    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -0.5022    3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    1.1012    3.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.2325    3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -1.5637    3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.1108    3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -0.6306    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -2.1718    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.3098    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770   -1.1240    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1345   -2.5923    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624   -3.3332    4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -3.8702    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -5.5190    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -3.4209    4.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -4.2984    3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.1442    5.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.7791    7.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -1.2625    6.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    0.1311    7.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    1.7503    5.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.7302    5.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.3140    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    3.8729    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    3.2735    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    2.1092   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    2.9764   -4.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  2  0
 30 28  1  0
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  8 50  1  0
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 15 55  1  0
 39 75  1  0
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  1 44  1  0
  1 45  1  0
  1 46  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      -3.094   4.531  -6.039  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.754   5.004  -5.987  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.931   4.428  -5.060  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.367   4.941  -5.034  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.315   4.445  -4.135  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976   3.423  -3.238  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.022   2.874  -2.285  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.673   1.629  -2.866  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.703   1.149  -1.887  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.716   0.544  -2.232  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.430   1.373  -0.453  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.293   0.888   0.539  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.447   0.212   0.226  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.997   1.069   1.897  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.952   0.566   2.946  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.779   1.687   2.238  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.438   1.837   3.561  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.789   0.653   4.075  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.472   0.504   3.543  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.198  -0.676   4.019  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.554  -0.737   3.295  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.225  -1.963   3.556  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.418  -2.115   2.780  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.321  -1.031   2.974  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.529  -1.174   2.215  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.279  -2.471   2.534  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.817  -2.410   3.861  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.342  -3.675   2.428  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.015  -4.845   2.923  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.061  -3.439   3.225  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.173  -4.551   3.012  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.346  -0.642   5.553  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.842  -1.879   6.073  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.012  -0.375   6.212  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.819  -0.175   7.622  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.704   0.838   5.599  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.002   0.972   6.201  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.929   2.233   1.256  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.662   2.960   1.624  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.268   2.064  -0.096  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.395   2.569  -1.029  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.328   2.907  -3.275  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.275   3.407  -4.176  0.00  0.00           C+0
HETATM   44  H   UNK     0      -3.613   4.710  -5.091  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.128   3.472  -6.315  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.618   5.095  -6.817  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.643   5.737  -5.722  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.317   4.867  -4.145  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.768   3.660  -2.100  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.165   1.857  -3.818  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.953   0.817  -3.021  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.515   0.142  -0.754  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.992   0.723   2.640  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.790  -0.502   3.121  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.830   1.101   3.892  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.395  -0.233   3.839  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.380  -1.564   3.728  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.175   0.111   3.611  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.387  -0.631   2.216  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.121  -2.172   1.724  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.156  -0.310   2.456  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.277  -1.124   1.149  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.135  -2.592   1.860  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.062  -3.333   4.078  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.097  -3.870   1.377  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.310  -5.519   3.015  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.281  -3.421   4.300  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.353  -4.298   3.486  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.052   0.144   5.847  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.814  -1.779   7.046  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.653  -1.262   6.128  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.687   0.131   7.957  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.149   1.750   5.849  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.426   1.730   5.753  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.204   2.314   1.447  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.554   3.873   1.029  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.653   3.273   2.672  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.621   2.109  -2.594  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.270   2.976  -4.160  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4   43    2                                                  
CONECT    4    5    3   47                                                  
CONECT    5    6    4   48                                                  
CONECT    6    5   42    7                                                  
CONECT    7    8   41    6   49                                             
CONECT    8    9    7   50   51                                             
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12   40    9                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   52                                                       
CONECT   14   16   12   15                                                  
CONECT   15   14   53   54   55                                             
CONECT   16   14   38   17                                                  
CONECT   17   16   18                                                       
CONECT   18   36   19   17   56                                             
CONECT   19   18   20                                                       
CONECT   20   19   32   21   57                                             
CONECT   21   22   20   58   59                                             
CONECT   22   23   21                                                       
CONECT   23   30   22   24   60                                             
CONECT   24   25   23                                                       
CONECT   25   24   26   61   62                                             
CONECT   26   25   28   27   63                                             
CONECT   27   26   64                                                       
CONECT   28   30   26   29   65                                             
CONECT   29   28   66                                                       
CONECT   30   28   23   31   67                                             
CONECT   31   30   68                                                       
CONECT   32   34   20   33   69                                             
CONECT   33   32   70                                                       
CONECT   34   32   36   35   71                                             
CONECT   35   34   72                                                       
CONECT   36   34   18   37   73                                             
CONECT   37   36   74                                                       
CONECT   38   16   40   39                                                  
CONECT   39   38   75   76   77                                             
CONECT   40   38   11   41                                                  
CONECT   41   40    7                                                       
CONECT   42    6   43   78                                                  
CONECT   43    3   42   79                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -3.0942    4.5308   -6.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    5.0042   -5.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    4.4284   -5.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    4.9412   -5.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    4.4448   -4.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    3.4226   -3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    2.8736   -2.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6731    1.6293   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.1491   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    0.5442   -2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    1.3734   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931    0.8879    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    0.2123    0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.0689    1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    0.5657    2.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    1.6871    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.8370    3.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.6528    4.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4718    0.5037    3.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -0.6760    4.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5539   -0.7365    3.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9627    3.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183   -2.1148    2.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3209   -1.0314    2.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -1.1741    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790   -2.4713    2.5336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8171   -2.4104    3.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -3.6745    2.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0146   -4.8445    2.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -3.4389    3.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1734   -4.5506    3.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -0.6423    5.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8415   -1.8788    6.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -0.3752    6.2117 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8193   -0.1748    7.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    0.8375    5.5995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0020    0.9720    6.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    2.2334    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    2.9596    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    2.0636   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    2.5688   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    2.9066   -3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    3.4072   -4.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    4.7096   -5.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    3.4718   -6.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    5.0945   -6.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    5.7368   -5.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    4.8670   -4.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    3.6602   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    1.8567   -3.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.8173   -3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.1421   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    0.7230    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -0.5022    3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    1.1012    3.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.2325    3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -1.5637    3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.1108    3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -0.6306    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -2.1718    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.3098    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770   -1.1240    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1345   -2.5923    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624   -3.3332    4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -3.8702    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -5.5190    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -3.4209    4.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -4.2984    3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.1442    5.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.7791    7.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -1.2625    6.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    0.1311    7.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    1.7503    5.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.7302    5.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.3140    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    3.8729    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    3.2735    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    2.1092   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    2.9764   -4.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  2  0
 30 28  1  0
 30 23  1  0
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M  END

View in JSmol

Synonyms

Value	Source
Matteucinol 7-O-alpha-L-arabinopyranosyl(1-6)-beta-glucopyranoside	MeSH

Chemical Formula

C₂₉H₃₆O₁₄

Average Mass

608.5930 Da

Monoisotopic Mass

608.21051 Da

IUPAC Name

(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(O[C@]([H])(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C([H])([H])C2=O)=C(C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O14/c1-11-20(32)19-15(30)8-17(13-4-6-14(38-3)7-5-13)41-27(19)12(2)26(11)43-29-25(37)23(35)22(34)18(42-29)10-40-28-24(36)21(33)16(31)9-39-28/h4-7,16-18,21-25,28-29,31-37H,8-10H2,1-3H3/t16-,17-,18+,21-,22+,23-,24+,25+,28-,29-/m0/s1

InChI Key

CUEAVYXDEUPPTP-LNRHCFMRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Miconia trailii	JEOL database	Zhang, Z., et al, J. Nat. Prod. 66, 39 (2003)
Miconia traillii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Disaccharide
Chromane
1-benzopyran
Benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
Benzenoid
Oxane
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Aldehyde
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.26	ALOGPS
logP	0.6	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.45 m³·mol⁻¹	ChemAxon
Polarizability	62.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9225480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11050315

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Z, ElSohly HN, Li XC, Khan SI, Broedel SE Jr, Raulli RE, Cihlar RL, Walker LA: Flavanone glycosides from Miconia trailii. J Nat Prod. 2003 Jan;66(1):39-41. doi: 10.1021/np020429z. [PubMed:12542342 ]
Zhang, Z., et al. (2003). Zhang, Z., et al, J. Nat. Prod. 66, 39 (2003). J. Nat. Prod..

Showing NP-Card for Miconioside A (NP0026333)

MOL for NP0026333 (Miconioside A)

3D MOL for NP0026333 (Miconioside A)

3D SDF for NP0026333 (Miconioside A)

3D-SDF for NP0026333 (Miconioside A)

PDB for NP0026333 (Miconioside A)

3D PDB for NP0026333 (Miconioside A)

SMILES for NP0026333 (Miconioside A)

INCHI for NP0026333 (Miconioside A)

Structure for NP0026333 (Miconioside A)

3D Structure for NP0026333 (Miconioside A)