NP-MRD: Showing NP-Card for 3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid (NP0208886)

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Record Information

Version

2.0

Created at

2022-09-05 06:05:14 UTC

Updated at

2022-09-05 06:05:14 UTC

NP-MRD ID

NP0208886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid

Description

Salvianolicacid A belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid is found in Salvia miltiorrhiza. Based on a literature review very few articles have been published on Salvianolicacid A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052208052D          

 36 38  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
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    1.1767    0.6624    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5086    4.0629    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    5.1202    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    4.9093   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160    5.9722   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    3.5800   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    3.4056   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    2.5213   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    1.1548   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060    0.7148   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   -0.7108   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254   -1.0588   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2012   -2.3282   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971   -3.3634   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669   -4.6702   -0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632   -3.0725   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -4.0761   -0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132   -1.7433   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    0.8560    0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.1933    0.7333 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4033   -0.0187   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.9810   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -2.2060   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499   -3.0801   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657   -2.7829   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -3.6880   -0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -1.5662    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119   -1.2717    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -0.6871    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -0.0587    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.9076    2.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136   -0.9669    2.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    2.8003    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.6540    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    4.3093    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    6.1427    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    5.8243   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2977    3.9902   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    0.3125   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022    1.4027   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4323   -0.2364   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2696   -2.4926   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -5.4785   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -3.9471    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -1.5642   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.1773    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.0346   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -0.0504   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320   -2.4244   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -4.0344   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837   -4.5634   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564   -0.3849    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.2739    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -1.4631    3.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 34  1  0
 34 35  2  0
 34 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 24 23  1  0
 23  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 13 14  2  0
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 18 19  1  0
 18 20  1  0
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 33 26  1  0
 12  5  1  0
 22 15  1  0
 36 58  1  0
 24 50  1  6
 25 51  1  0
 25 52  1  0
 27 53  1  0
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 30 55  1  0
 32 56  1  0
 33 57  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
M  END


  Mrv1652309052208052D          

 36 38  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+

> <INCHI_KEY>
YMGFTDKNIWPMGF-AGYDPFETSA-N

> <FORMULA>
C26H22O10

> <MOLECULAR_WEIGHT>
494.452

> <EXACT_MASS>
494.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.508857212417766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-{2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid

> <JCHEM_LOGP>
4.736836672999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440707726002948

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1444270783656405

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2891616673888295

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
130.3667

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-{2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15                                                       
CONECT   23    2   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26                                                       
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Value	Source
Salvianolic acid	MeSH

Chemical Formula

C₂₆H₂₂O₁₀

Average Mass

494.4520 Da

Monoisotopic Mass

494.12130 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+

InChI Key

YMGFTDKNIWPMGF-AGYDPFETSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia miltiorrhiza	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
3-phenylpropanoic-acid
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

4816368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6124301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid (NP0208886)

MOL for NP0208886 (3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid)

3D MOL for NP0208886 (3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid)

3D SDF for NP0208886 (3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid)

3D-SDF for NP0208886 (3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid)

PDB for NP0208886 (3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid)

3D PDB for NP0208886 (3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid)

SMILES for NP0208886 (3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid)

INCHI for NP0208886 (3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid)

Structure for NP0208886 (3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid)

3D Structure for NP0208886 (3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-{2-[(1e)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid)