NP-MRD: Showing NP-Card for 6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0207402)

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Record Information

Version

2.0

Created at

2022-09-05 03:59:44 UTC

Updated at

2022-09-05 03:59:45 UTC

NP-MRD ID

NP0207402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

6-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. 6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Veronica thomsonii. 6-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501392D          

 55 59  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   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
   -2.8579    2.4750    0.0000 C   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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   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
    2.8579    5.7750    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -5.3562   -5.5829    5.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867   -6.0182    4.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771   -5.3698    3.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -4.3290    4.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -3.6585    3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.5717    3.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -1.8019    3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -1.5871    1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -2.1697    0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.5241    1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.2494    0.6495 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5843   -0.3977    0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8777   -1.9027    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191   -2.1345    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    0.1633   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    1.4557   -0.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1306    2.3770    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    3.3473    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    4.4317   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450    3.9925   -2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    3.6855   -2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    3.3350   -3.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    3.2851   -4.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    2.9265   -5.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    3.5907   -4.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    3.5299   -5.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    3.9466   -2.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    1.2799   -1.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5755    0.0373   -1.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    0.0847   -3.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9721   -0.4009   -4.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -0.7117   -5.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -1.9871   -5.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4406   -3.0519   -5.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -2.0177   -3.6402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2843   -2.6697   -3.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.6306   -3.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1965    0.0916   -3.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    1.1200    0.1248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1120    2.0427    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    2.8366    1.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4123    4.1622    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    5.0263    1.4925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2128    6.4168    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    6.4844   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    5.0387    2.9742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1421    4.4897    3.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    4.1337    3.6236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0228    4.0673    4.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    2.7341    3.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9075    1.9341    3.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -4.1246    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -5.1916    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -5.8150    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -6.8627    2.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108   -4.4843    6.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305   -6.1219    6.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -5.8134    6.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -3.9968    5.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -2.3239    4.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -1.0463    3.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -0.9633   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.0286    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -2.4282    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -2.3536   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -2.7845    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.6425   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    2.8734    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    3.8121    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    5.0100   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    5.1639   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    3.7346   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    3.0862   -4.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278    2.7018   -6.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    3.7448   -4.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    4.1946   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    2.0860   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    1.1642   -3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -0.8718   -5.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.1217   -5.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -2.0644   -5.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -2.7497   -5.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -2.5681   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -3.5427   -4.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -0.7553   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -0.5359   -4.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    1.1757   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    2.5411    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    4.7530    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    6.7150    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    7.1157    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    6.0014   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    6.0616    3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    4.5476    4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    4.4365    3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    4.0834    5.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    2.3983    3.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.2129    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -3.6609    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -5.5001    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -7.2143    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
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 13 14  1  0
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 15 16  1  0
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 17 18  1  0
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 20 21  2  0
 21 22  1  0
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 23 24  1  0
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 25 26  1  0
 25 27  2  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
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 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  5 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54  3  1  0
 39 11  1  0
 50 41  1  0
 27 20  1  0
 37 30  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  6 60  1  0
  7 61  1  0
 11 62  1  6
 12 63  1  1
 13 64  1  0
 13 65  1  0
 14 66  1  0
 16 67  1  6
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 21 72  1  0
 22 73  1  0
 24 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  6
 30 78  1  6
 32 79  1  0
 32 80  1  0
 33 81  1  6
 34 82  1  0
 35 83  1  1
 36 84  1  0
 37 85  1  1
 38 86  1  0
 39 87  1  6
 41 88  1  6
 43 89  1  6
 44 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  1
 47 94  1  0
 48 95  1  1
 49 96  1  0
 50 97  1  6
 51 98  1  0
 52 99  1  0
 53100  1  0
 55101  1  0
M  END


  Mrv1533004241501392D          

 55 59  0  0  0  0            999 V2000
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   -2.8579    3.3000    0.0000 O   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
   -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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   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
    2.8579    5.7750    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)39)4-7-24(42)53-30-23(13-37)52-35(49-9-8-16-2-5-17(38)19(40)10-16)32(55-33-28(46)25(43)20(41)14-50-33)31(30)54-34-29(47)27(45)26(44)22(12-36)51-34/h2-7,10-11,20,22-23,25-41,43-47H,8-9,12-14H2,1H3

> <INCHI_KEY>
FDUMKOUWARULGH-UHFFFAOYSA-N

> <FORMULA>
C35H46O20

> <MOLECULAR_WEIGHT>
786.733

> <EXACT_MASS>
786.258243881

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
76.86371101057759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.2220912539999993

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.003091934255272

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.306334580652859

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775753019696

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
180.87990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20                                                       
CONECT   28   16   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37                                                            
CONECT   39   28   11   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
CONECT   52    5   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Value	Source
6-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₆O₂₀

Average Mass

786.7330 Da

Monoisotopic Mass

786.25824 Da

IUPAC Name

6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)39)4-7-24(42)53-30-23(13-37)52-35(49-9-8-16-2-5-17(38)19(40)10-16)32(55-33-28(46)25(43)20(41)14-50-33)31(30)54-34-29(47)27(45)26(44)22(12-36)51-34/h2-7,10-11,20,22-23,25-41,43-47H,8-9,12-14H2,1H3

InChI Key

FDUMKOUWARULGH-UHFFFAOYSA-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
Veronica thomsonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phenazines and derivatives

Alternative Parents

Substituents

Phenazine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl-aldehyde
Pyrazine
Benzenoid
Methyl ester
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Azacycle
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
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	-0.23	ALOGPS
logP	-1.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	180.88 m³·mol⁻¹	ChemAxon
Polarizability	76.86 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0207402)

MOL for NP0207402 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0207402 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0207402 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0207402 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0207402 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0207402 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0207402 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0207402 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0207402 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0207402 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)