NP-MRD: Showing NP-Card for methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate (NP0324954)

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Record Information

Version

1.0

Created at

2022-09-12 05:20:37 UTC

Updated at

2022-09-12 05:20:37 UTC

NP-MRD ID

NP0324954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate

Description

Methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate is found in Carapichea ipecacuanha. Methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514232D          

 50 54  0  0  0  0            999 V2000
    4.7025   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -2.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -1.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -3.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -4.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -5.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -5.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -6.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -6.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402   -6.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360   -7.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -7.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -8.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -6.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -6.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -4.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   -2.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    4.2183    0.1549    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
    4.4754   -1.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
   -0.0508   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -2.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -1.7780    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   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   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
   -2.8579    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
   -2.1434   -0.4125    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 37  1  0  0  0  0
 30 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  2  0  0  0  0
 42 50  1  0  0  0  0
M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
   -3.1880    2.4430   -2.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    1.8218   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    0.5597   -1.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3533    2.0743    2.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7370    3.3770    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    3.4096    1.5308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4564    3.2473    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8679    3.3212    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615    2.4199    2.3821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1201    1.2465    1.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    2.2162    3.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8145    1.3668    4.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    1.6842    3.4208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8655    2.2163    4.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.7894    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -1.8710    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -1.7962   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -2.9000   -2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -2.8742   -3.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970   -4.0055   -1.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -5.1201   -2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -0.5708   -1.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2667   -0.3501   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -1.1894   -1.4953 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8979   -2.6258   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1048   -0.0321   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2752    1.1216   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    1.6735   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469    2.2219   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920    2.7748   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7872    2.7928    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9536    3.3568    0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192    2.2519    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036    2.2657    2.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9986    1.7120    3.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5955    1.0681    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    2.1509    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6132    0.5826    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8395    0.5587    3.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    2.5851    5.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -2.7086    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -5.7549   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5522   -5.7094   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1390   -0.4761    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    0.4881    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 63  1  1
 14 64  1  0
 15 65  1  6
 16 66  1  0
  3 54  1  1
  2 53  1  0
  1 51  1  0
  1 52  1  0
 24 71  1  6
 25 72  1  0
 25 73  1  0
 26 74  1  6
 36 81  1  0
 36 82  1  0
 35 79  1  0
 35 80  1  0
 33 78  1  0
 32 77  1  0
 30 76  1  0
 28 75  1  0
 40 83  1  0
 41 84  1  0
 43 85  1  0
 44 86  1  0
 46 87  1  0
 49 88  1  0
 49 89  1  0
 49 90  1  0
 50 91  1  0
M  END


  Mrv1533004171514232D          

 50 54  0  0  0  0            999 V2000
    4.7025   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -2.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -1.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -3.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -4.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -5.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -5.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -6.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -6.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402   -6.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360   -7.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -7.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -8.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -6.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -6.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -4.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   -2.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    4.2183    0.1549    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
    4.4754   -1.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
   -0.0508   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -2.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -1.7780    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   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   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
   -2.8579    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
   -2.1434   -0.4125    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 37  1  0  0  0  0
 30 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  2  0  0  0  0
 42 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC1N(CCC2=CC(O)=C(O)C=C12)C(=O)C=CC1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H41NO14/c1-4-19-21(22(33(45)47-3)16-48-34(19)50-35-32(44)31(43)30(42)28(15-37)49-35)13-23-20-14-26(40)25(39)12-18(20)9-10-36(23)29(41)8-6-17-5-7-24(38)27(11-17)46-2/h4-8,11-12,14,16,19,21,23,28,30-32,34-35,37-40,42-44H,1,9-10,13,15H2,2-3H3

> <INCHI_KEY>
LISNXLPORWEKGF-UHFFFAOYSA-N

> <FORMULA>
C35H41NO14

> <MOLECULAR_WEIGHT>
699.706

> <EXACT_MASS>
699.252705004

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
71.22362853583662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.4030625103333338

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.96460626044581

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.11068771124593

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3090525039558337

> <JCHEM_POLAR_SURFACE_AREA>
225.14

> <JCHEM_REFRACTIVITY>
176.12179999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       8.778  -4.814   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.435  -3.801   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.826  -4.061   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.221  -3.325   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.204  -5.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.235  -6.589   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.759  -8.053   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.252  -8.374   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.709  -9.898   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.807 -10.983   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.292 -10.575   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.388 -11.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.873 -11.249   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.968 -12.332   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.998 -13.147   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.094 -14.229   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.513 -13.555   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.124 -15.045   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.418 -12.473   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.932 -12.880   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.222  -7.229   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.881  -8.138   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.689  -9.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.698  -5.764   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.416  -4.686   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.874   0.289   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.354  -2.999   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.095  -3.178   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.908  -4.532   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.529  -2.418   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.814  -3.319   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21    5   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   26   30                                                  
CONECT   38   27   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   42                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	Generator

Chemical Formula

C₃₅H₄₁NO₁₄

Average Mass

699.7060 Da

Monoisotopic Mass

699.25271 Da

IUPAC Name

methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC1N(CCC2=CC(O)=C(O)C=C12)C(=O)C=CC1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C35H41NO14/c1-4-19-21(22(33(45)47-3)16-48-34(19)50-35-32(44)31(43)30(42)28(15-37)49-35)13-23-20-14-26(40)25(39)12-18(20)9-10-36(23)29(41)8-6-17-5-7-24(38)27(11-17)46-2/h4-8,11-12,14,16,19,21,23,28,30-32,34-35,37-40,42-44H,1,9-10,13,15H2,2-3H3

InChI Key

LISNXLPORWEKGF-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
Cephaelis ipecacuanha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Bicyclic monoterpenoid
Methoxyphenol
Monoterpenoid
Tetrahydroisoquinoline
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Sugar acid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Tertiary carboxylic acid amide
Methyl ester
Vinylogous ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxamide group
Secondary alcohol
Azacycle
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Primary alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen 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	1.82	ALOGPS
logP	1.4	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	225.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	176.12 m³·mol⁻¹	ChemAxon
Polarizability	71.22 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 methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate (NP0324954)

MOL for NP0324954 (methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D MOL for NP0324954 (methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D SDF for NP0324954 (methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D-SDF for NP0324954 (methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

PDB for NP0324954 (methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D PDB for NP0324954 (methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

SMILES for NP0324954 (methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

INCHI for NP0324954 (methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

Structure for NP0324954 (methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D Structure for NP0324954 (methyl 4-({6,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl}methyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)