NP-MRD: Showing NP-Card for 3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate (NP0326242)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 07:37:39 UTC

Updated at

2022-09-12 07:37:39 UTC

NP-MRD ID

NP0326242

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate

Description

3,5-Bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate is found in Scrophularia deserti. 3,5-Bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502462D          

 54 59  0  0  0  0            999 V2000
    5.5750    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -3.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545   -3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503   -4.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507   -2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    3.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    4.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    5.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    6.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    6.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    2.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    3.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    3.9455    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 14 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  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
  7 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
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 28 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 40  1  4  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
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 38 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
    9.4103    1.7214   -3.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    1.2820   -3.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792    1.8130   -3.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621    0.2908   -2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607   -0.1238   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082   -1.2009   -0.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1865   -1.6679    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -0.8581    1.2331 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5870   -1.3339    1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -0.3717    1.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2521   -0.0266    3.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    0.9723    3.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.9188    2.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -0.1406    1.4885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3566    0.3539    0.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7755   -0.3943    0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    0.3071    0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5511   -0.0485    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -1.2459    1.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2012   -2.3092    1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -1.5994    0.1831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1431   -2.2092    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -3.3902   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562   -4.0733   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -3.8980   -1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -0.2986   -0.6155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7677    0.5909    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    1.0570    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    0.5579   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6579    1.9545    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7432    2.5982    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9545    2.7069    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1277    2.2696   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3751    2.3610   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4479    2.8862   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3265    3.3452    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0961    3.2499    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.2262   -0.9737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8619    1.4172   -1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    1.5273   -3.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    2.8017   -3.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    0.4600   -3.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    0.1989   -0.8899 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5082    0.8733   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -0.4615   -0.4695 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1080   -1.4797   -1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -2.7511   -0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.7832    1.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7997   -1.0297    2.3732 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3907   -2.0656    3.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1895   -1.1931    1.8673 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0692   -0.4713    2.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3467   -0.6403    0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5988   -1.0410    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5883   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431    2.1300   -4.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    0.9047   -3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.7828   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -0.4781   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -2.0498   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    0.2088    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.5292    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    1.7490    4.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    1.6566    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -0.9655    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    1.4308    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    1.3880    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   -1.1980    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -3.2684    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -2.4553    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -2.0201    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -2.1640   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6071   -5.1641   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174   -3.9585   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4087   -3.6822    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -0.5551   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9205    2.1831    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7608    3.2710    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3360    1.8786   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4801    2.0005   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4177    2.9597   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1840    3.7577    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9794    3.6022    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.5400   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    3.4430   -3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    3.3689   -3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009    2.6550   -4.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    0.0580   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -1.3390   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -1.5464   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -3.2239   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.9070    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -0.0855    2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401   -2.8251    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046   -2.2498    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168   -1.0227    3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    0.4557    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578   -1.9376    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 46 47  1  0
 45 48  1  0
 48 14  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 53  1  0
 53 54  1  0
 53 51  1  0
 51 52  1  0
 51 49  1  0
 49 50  1  0
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 19  1  0
 14 15  1  0
 49  8  1  0
 37 32  1  0
 45 43  1  0
 10 48  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 19 68  1  1
 17 67  1  1
 15 66  1  1
 43 88  1  6
 46 89  1  0
 46 90  1  0
 47 91  1  0
 48 92  1  6
 14 65  1  1
 13 64  1  0
 12 63  1  0
 10 62  1  6
  8 61  1  6
  6 60  1  6
  5 58  1  0
  5 59  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 53 97  1  1
 54 98  1  0
 51 95  1  6
 52 96  1  0
 49 93  1  1
 50 94  1  0
 38 84  1  6
 41 85  1  0
 41 86  1  0
 41 87  1  0
 26 76  1  6
 30 77  1  0
 31 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
 21 72  1  6
 24 73  1  0
 24 74  1  0
 24 75  1  0
M  END


  Mrv1533004201502462D          

 54 59  0  0  0  0            999 V2000
    5.5750    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -3.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545   -3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503   -4.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507   -2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    3.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    4.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    5.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    6.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    6.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    2.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    3.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    3.9455    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 14 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  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
  7 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
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 28 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 40  1  4  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
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 38 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C3OC3(CO)C3C2C=COC3OC2OC(COC(C)=O)C(O)C(O)C2O)C(OC(C)=O)C(OC(=O)C=CC2=CC=CC=C2)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O18/c1-16-28(48-18(3)39)30(51-23(41)11-10-20-8-6-5-7-9-20)31(49-19(4)40)35(47-16)52-29-21-12-13-45-33(24(21)36(15-37)32(29)54-36)53-34-27(44)26(43)25(42)22(50-34)14-46-17(2)38/h5-13,16,21-22,24-35,37,42-44H,14-15H2,1-4H3

> <INCHI_KEY>
HFCYLOMFVHFEMC-UHFFFAOYSA-N

> <FORMULA>
C36H44O18

> <MOLECULAR_WEIGHT>
764.73

> <EXACT_MASS>
764.252764577

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.49231221488004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.20153766033333298

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.180000528266689

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20479414055783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1218098274243085

> <JCHEM_POLAR_SURFACE_AREA>
244.79999999999995

> <JCHEM_REFRACTIVITY>
175.08329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      10.407   1.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.020   2.560   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.747   1.694   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.360   2.363   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.087   1.497   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.200  -0.039   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.510  -0.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.988  -0.419   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.101  -1.484   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.734  -2.980   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.256  -3.411   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.889  -4.906   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -5.971   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.480  -5.541   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.592  -6.606   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.071  -6.175   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.183  -7.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.662  -6.810   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.774  -7.875   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.028  -5.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.226  -8.102   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.338  -9.167   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.747  -8.532   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.381 -10.028   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.635  -7.467   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.157  -7.898   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.143  -2.345   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.608  -2.459   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.560  -3.998   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.204  -4.727   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.082  -2.251   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.025  -1.034   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.246   3.899   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.859   4.568   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.586   3.702   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.700   2.166   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.199   4.371   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.519   4.766   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.405   6.301   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.018   6.971   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.745   6.104   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.904   8.506   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.517   9.176   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.404  10.712   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.017  11.381   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.903  12.917   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.176  13.783   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.563  13.114   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.677  11.578   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.906   4.096   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.179   4.963   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.065   6.499   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.678   7.168   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.338   7.365   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   13   26                                                  
CONECT   26   25                                                            
CONECT   27   11    7   28                                                  
CONECT   28   27   29   31   32                                             
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31    6   28                                                  
CONECT   33    4   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   50                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   38    2   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
3,5-Bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoic acid	Generator
3,5-Bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₄O₁₈

Average Mass

764.7300 Da

Monoisotopic Mass

764.25276 Da

IUPAC Name

3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate

Traditional Name

3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C3OC3(CO)C3C2C=COC3OC2OC(COC(C)=O)C(O)C(O)C2O)C(OC(C)=O)C(OC(=O)C=CC2=CC=CC=C2)C1OC(C)=O

InChI Identifier

InChI=1S/C36H44O18/c1-16-28(48-18(3)39)30(51-23(41)11-10-20-8-6-5-7-9-20)31(49-19(4)40)35(47-16)52-29-21-12-13-45-33(24(21)36(15-37)32(29)54-36)53-34-27(44)26(43)25(42)22(50-34)14-46-17(2)38/h5-13,16,21-22,24-35,37,42-44H,14-15H2,1-4H3

InChI Key

HFCYLOMFVHFEMC-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
Scrophularia deserti	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Acetal
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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	1.47	ALOGPS
logP	0.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	244.8 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	175.08 m³·mol⁻¹	ChemAxon
Polarizability	74.49 Å³	ChemAxon
Number of Rings	6	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

85084394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate (NP0326242)

MOL for NP0326242 (3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate)

3D MOL for NP0326242 (3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate)

3D SDF for NP0326242 (3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate)

3D-SDF for NP0326242 (3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate)

PDB for NP0326242 (3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate)

3D PDB for NP0326242 (3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate)

SMILES for NP0326242 (3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate)

INCHI for NP0326242 (3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate)

Structure for NP0326242 (3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate)

3D Structure for NP0326242 (3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate)