Np mrd loader

Showing NP-Card for 3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+ (NP0031451)

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Record Information
Version2.0
Created at2021-06-19 22:31:59 UTC
Updated at2021-06-30 00:00:03 UTC
NP-MRD IDNP0031451
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+
Provided ByJEOL DatabaseJEOL Logo
Description2-(3,4-Dihydroxyphenyl)-3-[2-O-[6-O-[(E)-4-hydroxycinnamoyl]-beta-D-glucopyranosyl]-6-O-[(E)-4-hydroxycinnamoyl]-beta-D-glucopyranosyloxy]-5-(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. 3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+ is found in Ajuga reptans and Ipomoea asarifolia . 3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+ was first documented in 2001 (Terahara, N., et al.). Based on a literature review very few articles have been published on 2-(3,4-Dihydroxyphenyl)-3-[2-O-[6-O-[(E)-4-hydroxycinnamoyl]-beta-D-glucopyranosyl]-6-O-[(E)-4-hydroxycinnamoyl]-beta-D-glucopyranosyloxy]-5-(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0031451 (3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+)


  Mrv1652306202100323D          

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 13 84  1  0  0  0  0
 13 85  1  0  0  0  0
 14 86  1  6  0  0  0
M  CHG  1  42   1
M  END
Download

3D MOL for NP0031451 (3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+)

     RDKit          3D

129136  0  0  0  0  0  0  0  0999 V2000
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 14 86  1  6
M  CHG  1  42   1
M  END
Download

3D SDF for NP0031451 (3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+)


  Mrv1652306202100323D          

129136  0  0  0  0            999 V2000
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    0.6514    3.5998    3.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8671    2.4175    3.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    2.6125    4.9555 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0837    1.2694    5.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7362    0.3589    4.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    3.6758    5.9466 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3058    3.9692    6.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    4.9742    5.1855 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4824    5.9502    6.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    4.7414    4.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0147    5.9719    3.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    4.5506    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    4.6019   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    5.7365   -1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    3.5003   -1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    2.3307   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.2847   -2.2617 O   0  3  0  0  0  3  0  0  0  0  0  0
   -0.2817    0.0076   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -1.1148   -2.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -2.2173   -2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -3.3205   -3.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -3.3304   -4.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -4.4406   -5.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -2.2480   -4.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -2.3513   -5.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -1.1283   -3.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.2459    1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.5733    2.1353 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3194   -0.7928    1.9014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9101   -1.1180    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.3828   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.5279   -0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.9296   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -0.4977   -2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -1.0435   -4.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -1.2809   -4.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.7873   -5.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864   -2.0491   -6.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398   -2.5442   -7.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -1.8074   -6.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.2983   -5.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -3.0926    2.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9875   -3.4472    3.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -3.8048    2.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0752   -5.2199    2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -5.7169    0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3362   -6.5884    1.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -6.5591   -0.6214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6545   -6.8909   -0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463   -5.8362   -1.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7378   -6.1949   -2.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    0.3589   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -0.2980   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236    1.6514    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    3.9860    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    5.9611    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    4.6026   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    2.2620   -3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361   -4.1569   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496   -4.1554   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -3.8641   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -5.2502   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -3.6118    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -1.4751    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    0.9341    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    3.8834    2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    2.9249    4.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    0.8137    5.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    1.3934    6.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -0.4293    5.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    3.3506    6.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    3.3649    7.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    5.4201    4.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    6.0147    6.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    4.4925    4.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    6.6502    3.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    5.4355    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    6.4714   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    3.5480   -2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -2.2357   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -4.1727   -3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -4.1750   -5.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -2.0956   -5.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.2815   -3.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -1.2233    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.2869    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596   -1.0340    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340   -1.7067   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.2652   -2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -1.0675   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022   -1.9728   -5.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -2.6805   -8.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -2.0065   -7.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.1147   -5.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -3.4457    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -4.4269    3.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -3.6462    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922   -5.6427    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -5.1840    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -7.1592    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -7.5102   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -7.6790   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -6.1835   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -5.7524   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 37  2  0  0  0  0
 63 65  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 26 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31 28  1  0  0  0  0
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 54 55  1  0  0  0  0
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 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 62 63  2  0  0  0  0
 28 29  1  0  0  0  0
  2  1  2  0  0  0  0
 29 30  1  0  0  0  0
 59 60  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 16 71  1  0  0  0  0
 71 73  1  0  0  0  0
 73 75  1  0  0  0  0
 75 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 53 54  1  0  0  0  0
 19 20  1  0  0  0  0
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 16 17  1  0  0  0  0
 58113  1  0  0  0  0
 59114  1  0  0  0  0
 61115  1  0  0  0  0
 62116  1  0  0  0  0
 65118  1  0  0  0  0
 66119  1  0  0  0  0
 64117  1  0  0  0  0
  3 77  1  0  0  0  0
  4 78  1  0  0  0  0
  6 79  1  0  0  0  0
  7 80  1  0  0  0  0
 10 82  1  0  0  0  0
 11 83  1  0  0  0  0
  9 81  1  0  0  0  0
 26 91  1  6  0  0  0
 31 96  1  1  0  0  0
 32 97  1  0  0  0  0
 33 98  1  6  0  0  0
 34 99  1  0  0  0  0
 35100  1  1  0  0  0
 36101  1  0  0  0  0
 28 92  1  6  0  0  0
 29 93  1  0  0  0  0
 29 94  1  0  0  0  0
 30 95  1  0  0  0  0
 37102  1  0  0  0  0
 40104  1  0  0  0  0
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 39103  1  0  0  0  0
 45105  1  0  0  0  0
 46106  1  0  0  0  0
 51109  1  0  0  0  0
 50108  1  0  0  0  0
 48107  1  0  0  0  0
 19 89  1  1  0  0  0
 67120  1  6  0  0  0
 68121  1  0  0  0  0
 69122  1  1  0  0  0
 70123  1  0  0  0  0
 18 88  1  6  0  0  0
 54111  1  0  0  0  0
 54112  1  0  0  0  0
 53110  1  1  0  0  0
 16 87  1  6  0  0  0
 75128  1  6  0  0  0
 76129  1  0  0  0  0
 73126  1  6  0  0  0
 74127  1  0  0  0  0
 71124  1  1  0  0  0
 72125  1  0  0  0  0
 13 84  1  0  0  0  0
 13 85  1  0  0  0  0
 14 86  1  6  0  0  0
M  CHG  1  42   1
M  END
> <DATABASE_ID>
NP0031451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([O+]=C4C([H])=C(O[H])C([H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C4=C3[H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-7-12-29(56)30(57)15-24)72-51-48(44(65)41(62)36(75-51)21-69-38(59)14-6-23-3-10-26(54)11-4-23)76-50-46(67)43(64)40(61)35(74-50)20-68-37(58)13-5-22-1-8-25(53)9-2-22/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1

> <INCHI_KEY>
CPULWZNAIYMCRD-RPCOPJSUSA-O

> <FORMULA>
C51H53O25

> <MOLECULAR_WEIGHT>
1065.959

> <EXACT_MASS>
1065.287043627

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
101.5532329072829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.4343999999999975

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.960285151802505

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.646650690917792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858604180656585

> <JCHEM_POLAR_SURFACE_AREA>
404.3400000000001

> <JCHEM_REFRACTIVITY>
263.9124

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0031451 (3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+)

     RDKit          3D

129136  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  42   1
M  END
Download

PDB for NP0031451 (3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+)

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  O   UNK     0      -4.421  -2.166  -3.768  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.513  -1.686  -2.646  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.444  -0.226  -2.429  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.141   0.331  -1.246  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.902   1.766  -1.028  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.055   2.283   0.267  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.736   3.614   0.552  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.255   4.432  -0.462  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.894   5.723  -0.226  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.104   3.946  -1.754  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.422   2.615  -2.037  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.600  -2.364  -1.481  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.558  -3.805  -1.559  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.123  -4.309  -1.811  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.232  -3.780  -0.812  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.757  -4.704   0.167  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.353  -3.957   1.328  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.079  -3.326   1.146  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.185  -1.792   1.222  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.051  -1.317   0.167  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.665  -0.094  -0.332  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.646   1.024   0.495  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.131   2.234   0.020  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.067   3.363   0.841  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.357   3.291   2.143  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.651   3.600   3.126  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.867   2.418   3.914  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.843   2.612   4.955  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.084   1.269   5.662  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.736   0.359   4.776  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.341   3.676   5.947  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.306   3.969   6.960  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.067   4.974   5.186  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.482   5.950   6.061  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.118   4.741   4.013  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.015   5.972   3.282  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.580   4.551   0.310  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.938   4.602  -1.032  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.438   5.737  -1.593  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.774   3.500  -1.856  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.234   2.331  -1.336  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.052   1.285  -2.262  0.00  0.00           O+1
HETATM   43  C   UNK     0      -0.282   0.008  -1.676  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.277  -1.115  -2.620  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.587  -2.217  -2.452  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.529  -3.321  -3.309  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.405  -3.330  -4.330  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.530  -4.441  -5.112  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.254  -2.248  -4.522  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.213  -2.351  -5.489  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.175  -1.128  -3.702  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.124  -1.246   1.067  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.014  -1.573   2.135  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.319  -0.793   1.901  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.910  -1.118   0.624  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.515  -0.383  -0.445  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.699   0.528  -0.470  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.196  -0.930  -1.636  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.857  -0.498  -2.860  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.441  -1.044  -4.090  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.816  -1.281  -4.219  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.336  -1.787  -5.412  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.486  -2.049  -6.479  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.040  -2.544  -7.622  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.121  -1.807  -6.378  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.601  -1.298  -5.184  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.219  -3.093   2.194  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.987  -3.447   3.345  0.00  0.00           O+0
HETATM   69  C   UNK     0       0.857  -3.805   2.262  0.00  0.00           C+0
HETATM   70  O   UNK     0       1.075  -5.220   2.158  0.00  0.00           O+0
HETATM   71  C   UNK     0      -2.831  -5.717   0.590  0.00  0.00           C+0
HETATM   72  O   UNK     0      -2.336  -6.588   1.624  0.00  0.00           O+0
HETATM   73  C   UNK     0      -3.269  -6.559  -0.621  0.00  0.00           C+0
HETATM   74  O   UNK     0      -4.654  -6.891  -0.457  0.00  0.00           O+0
HETATM   75  C   UNK     0      -3.046  -5.836  -1.960  0.00  0.00           C+0
HETATM   76  O   UNK     0      -1.738  -6.195  -2.432  0.00  0.00           O+0
HETATM   77  H   UNK     0      -4.581   0.359  -3.332  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.018  -0.298  -0.365  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.424   1.651   1.075  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.857   3.986   1.565  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.142   5.961   0.684  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.739   4.603  -2.540  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.274   2.262  -3.054  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.936  -4.157  -0.596  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.250  -4.155  -2.333  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.774  -3.864  -2.744  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.887  -5.250  -0.220  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.359  -3.612   0.181  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.630  -1.475   2.174  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.954   0.934   1.535  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.602   3.883   2.654  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.788   2.925   4.492  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.136   0.814   5.966  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.726   1.393   6.539  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.969  -0.429   5.302  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.418   3.351   6.442  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.159   3.365   7.710  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.005   5.420   4.831  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.092   6.015   6.825  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.885   4.492   4.383  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.196   6.650   3.967  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.673   5.436   0.934  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.407   6.471  -0.954  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.025   3.548  -2.909  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.312  -2.236  -1.641  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.188  -4.173  -3.163  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.135  -4.175  -5.837  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.072  -2.096  -5.084  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.831  -0.282  -3.884  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.580  -1.223   3.079  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.133   0.287   1.952  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.060  -1.034   2.671  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.934  -1.707  -1.472  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.095   0.265  -2.998  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.501  -1.067  -3.402  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.402  -1.973  -5.510  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.339  -2.680  -8.281  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.452  -2.006  -7.209  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.531  -1.115  -5.118  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.765  -3.446   1.311  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.979  -4.427   3.371  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.398  -3.646   3.247  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.192  -5.643   2.216  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.683  -5.184   1.028  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.087  -7.159   1.876  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.721  -7.510  -0.615  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.830  -7.679  -1.006  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.766  -6.184  -2.710  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.576  -5.752  -3.290  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   12    3    1                                                  
CONECT    3    2    4   77                                                  
CONECT    4    3    5   78                                                  
CONECT    5   11    4    6                                                  
CONECT    6    7    5   79                                                  
CONECT    7    6    8   80                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   81                                                       
CONECT   10    8   11   82                                                  
CONECT   11   10    5   83                                                  
CONECT   12    2   13                                                       
CONECT   13   12   14   84   85                                             
CONECT   14   75   15   13   86                                             
CONECT   15   14   16                                                       
CONECT   16   71   15   17   87                                             
CONECT   17   18   16                                                       
CONECT   18   19   69   17   88                                             
CONECT   19   18   52   20   89                                             
CONECT   20   21   19                                                       
CONECT   21   22   43   20                                                  
CONECT   22   23   21   90                                                  
CONECT   23   41   22   24                                                  
CONECT   24   37   25   23                                                  
CONECT   25   24   26                                                       
CONECT   26   35   27   25   91                                             
CONECT   27   28   26                                                       
CONECT   28   31   27   29   92                                             
CONECT   29   28   30   93   94                                             
CONECT   30   29   95                                                       
CONECT   31   33   28   32   96                                             
CONECT   32   31   97                                                       
CONECT   33   35   31   34   98                                             
CONECT   34   33   99                                                       
CONECT   35   26   33   36  100                                             
CONECT   36   35  101                                                       
CONECT   37   24   38  102                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38  103                                                       
CONECT   40   38   41  104                                                  
CONECT   41   40   23   42                                                  
CONECT   42   41   43                                                       
CONECT   43   21   42   44                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46  105                                                  
CONECT   46   45   47  106                                                  
CONECT   47   46   49   48                                                  
CONECT   48   47  107                                                       
CONECT   49   47   51   50                                                  
CONECT   50   49  108                                                       
CONECT   51   49   44  109                                                  
CONECT   52   53   19                                                       
CONECT   53   67   52   54  110                                             
CONECT   54   55   53  111  112                                             
CONECT   55   56   54                                                       
CONECT   56   58   57   55                                                  
CONECT   57   56                                                            
CONECT   58   56   59  113                                                  
CONECT   59   58   60  114                                                  
CONECT   60   66   61   59                                                  
CONECT   61   60   62  115                                                  
CONECT   62   61   63  116                                                  
CONECT   63   65   64   62                                                  
CONECT   64   63  117                                                       
CONECT   65   63   66  118                                                  
CONECT   66   65   60  119                                                  
CONECT   67   69   53   68  120                                             
CONECT   68   67  121                                                       
CONECT   69   18   67   70  122                                             
CONECT   70   69  123                                                       
CONECT   71   16   73   72  124                                             
CONECT   72   71  125                                                       
CONECT   73   71   75   74  126                                             
CONECT   74   73  127                                                       
CONECT   75   73   14   76  128                                             
CONECT   76   75  129                                                       
CONECT   77    3                                                            
CONECT   78    4                                                            
CONECT   79    6                                                            
CONECT   80    7                                                            
CONECT   81    9                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   13                                                            
CONECT   85   13                                                            
CONECT   86   14                                                            
CONECT   87   16                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   22                                                            
CONECT   91   26                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   48                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   54                                                            
CONECT  113   58                                                            
CONECT  114   59                                                            
CONECT  115   61                                                            
CONECT  116   62                                                            
CONECT  117   64                                                            
CONECT  118   65                                                            
CONECT  119   66                                                            
CONECT  120   67                                                            
CONECT  121   68                                                            
CONECT  122   69                                                            
CONECT  123   70                                                            
CONECT  124   71                                                            
CONECT  125   72                                                            
CONECT  126   73                                                            
CONECT  127   74                                                            
CONECT  128   75                                                            
CONECT  129   76                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  272    0
END
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3D PDB for NP0031451 (3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+)

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SMILES for NP0031451 (3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+)
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([O+]=C4C([H])=C(O[H])C([H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C4=C3[H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]
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INCHI for NP0031451 (3-O-{2-O-(6-O-E-p-coumaroyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-bet+)
InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-7-12-29(56)30(57)15-24)72-51-48(44(65)41(62)36(75-51)21-69-38(59)14-6-23-3-10-26(54)11-4-23)76-50-46(67)43(64)40(61)35(74-50)20-68-37(58)13-5-22-1-8-25(53)9-2-22/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1
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View in JSmol
Synonyms
ValueSource
2-(3,4-Dihydroxyphenyl)-3-[2-O-[6-O-[(e)-4-hydroxycinnamoyl]-b-D-glucopyranosyl]-6-O-[(e)-4-hydroxycinnamoyl]-b-D-glucopyranosyloxy]-5-(b-D-glucopyranosyloxy)-7-hydroxy-1-benzopyryliumGenerator
2-(3,4-Dihydroxyphenyl)-3-[2-O-[6-O-[(e)-4-hydroxycinnamoyl]-β-D-glucopyranosyl]-6-O-[(e)-4-hydroxycinnamoyl]-β-D-glucopyranosyloxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-1-benzopyryliumGenerator
Chemical FormulaC51H53O25
Average Mass1065.9590 Da
Monoisotopic Mass1065.28704 Da
IUPAC Name3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
Traditional Name3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([O+]=C4C([H])=C(O[H])C([H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C4=C3[H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-7-12-29(56)30(57)15-24)72-51-48(44(65)41(62)36(75-51)21-69-38(59)14-6-23-3-10-26(54)11-4-23)76-50-46(67)43(64)40(61)35(74-50)20-68-37(58)13-5-22-1-8-25(53)9-2-22/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1
InChI KeyCPULWZNAIYMCRD-RPCOPJSUSA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, DMSO-d6 + CF3CO2D ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ajuga reptansJEOL database
    • Terahara, N., et al, Phytochemistry 58, 493 (2001) 
Ipomoea asarifoliaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid 3-O-p-coumaroyl glycosides  
Alternative Parents
Substituents
  • Flavonoid 3-o-6-p-coumaroyl-glycoside
    • 

  • Anthocyanin
    • 

  • Anthocyanidin-5-o-glycoside
    • 

  • Anthocyanidin-3-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 7-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Phenolic glycoside
    • 

  • Coumaric acid ester
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Styrene
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Oxane
    • 

  • Fatty acyl
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organic cation
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.32ALOGPS
logP2.43ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area404.34 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity263.91 m³·mol⁻¹ChemAxon
Polarizability101.55 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101158322  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Terahara, N., et al. (2001). Terahara, N., et al, Phytochemistry 58, 493 (2001) . Phytochem..