NP-MRD: Showing NP-Card for 8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione (NP0306466)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 22:56:59 UTC

Updated at

2022-09-10 22:56:59 UTC

NP-MRD ID

NP0306466

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione

Description

8,20-Dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]Icosa-6,8,10,12-tetraene-3,14-dione belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. 8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione is found in Eritrichium splendens. 8,20-Dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]Icosa-6,8,10,12-tetraene-3,14-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501172D          

 49 54  0  0  0  0            999 V2000
    5.8565    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151    2.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677    0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341   -0.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    1.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -0.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    2.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    1.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    1.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    2.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    2.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    2.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    3.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    4.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    2.5730    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
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  5 17  2  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
 18 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 27 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
  7 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 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
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
   -4.6560    3.0408   -4.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    3.1744   -3.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    2.3007   -2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    1.3148   -3.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    0.4583   -2.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.6113   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    1.5944   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    1.7890    1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531    1.2269    1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739    2.4546   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394    3.4601   -0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -0.3866    0.1913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7603   -1.3967    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -1.6654    1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -2.5897    2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6436   -3.2761    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979   -4.2267    1.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548   -2.9976    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -2.0752   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -1.1100   -0.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3069   -0.3521    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.8513    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -1.0262    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -1.8387    1.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7247   -3.2485    0.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6107   -3.8360    0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -2.9025   -0.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1159   -2.1880   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -2.6592   -1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -2.2215   -2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -2.6303   -3.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -1.2521   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.5137   -2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -2.1134    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.3608    1.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4117   -1.7317    2.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.0401    3.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -0.0386    1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312    0.6139    1.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3798    0.8557   -0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257    1.7942   -0.5860 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7083    1.4432   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    2.4146   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    3.1316   -0.1438 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7254    4.1600   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524    3.1076    1.2916 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4307    3.8791    1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.7634    1.9182 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1678    1.8321    2.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479    3.7127   -5.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    2.0006   -5.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    3.1992   -4.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    1.1889   -4.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    0.3973    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    0.8118    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3629    1.9897    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530    3.5640    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    0.2047    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -1.1437    2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916   -2.7868    3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7163   -4.4110    2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -3.5338   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -1.8513   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -2.0705    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.9642    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -3.8635    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -4.3164    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057   -3.8356   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -2.4728   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -1.0872   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -0.5800   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -2.8038    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261   -1.6624    2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -0.5183    4.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -0.1522    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    1.8411   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    1.1153    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333    0.5335   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    2.1635   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    3.3422   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217    4.1458   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    3.7296    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    4.7982    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    1.6504    2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    2.0710    2.1914 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  2  0
  6 12  1  0
 12 20  1  0
 20 32  1  0
 32 33  2  0
 32 30  1  0
 30 31  2  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 35 24  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 24 25  1  0
 25 26  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 10  3  1  0
 33  5  1  0
 25 27  1  0
 19 13  1  0
 21 20  1  0
 48 39  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
 12 58  1  1
 20 64  1  1
 33 71  1  0
 28 69  1  0
 28 70  1  0
 27 68  1  6
 36 72  1  0
 36 73  1  0
 37 74  1  0
 39 75  1  1
 41 76  1  6
 42 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  6
 45 81  1  0
 46 82  1  6
 47 83  1  0
 48 84  1  1
 49 85  1  0
 24 65  1  1
 25 66  1  1
 26 67  1  0
 14 59  1  0
 15 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 11 57  1  0
M  END


  Mrv1533004201501172D          

 49 54  0  0  0  0            999 V2000
    5.8565    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151    2.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677    0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341   -0.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    1.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -0.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    2.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    1.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    1.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    2.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    2.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    2.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    3.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    4.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    2.5730    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
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  5 17  2  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
 18 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 27 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
  7 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 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
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306466

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(C3C(=C2)C(=O)OCC2OC(CO)(OC4OC(CO)C(O)C(O)C4O)C(OC3=O)C2O)C2=CC=C(O)C=C2)C(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O17/c1-43-16-8-13-7-15-21(19(12-3-5-14(35)6-4-12)20(13)27(44-2)23(16)37)30(42)47-28-24(38)18(10-45-29(15)41)48-32(28,11-34)49-31-26(40)25(39)22(36)17(9-33)46-31/h3-8,17-19,21-22,24-26,28,31,33-40H,9-11H2,1-2H3

> <INCHI_KEY>
QOIOXLKARYNOJQ-UHFFFAOYSA-N

> <FORMULA>
C32H36O17

> <MOLECULAR_WEIGHT>
692.623

> <EXACT_MASS>
692.195249699

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.63045162591459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.6641327373333313

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.66691963316404

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010132344112256

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849128024266

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
160.2174

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione

> <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      10.932   6.503   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.415   5.040   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.390   3.891   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.882   4.204   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.857   3.055   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.991   3.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.324   2.219   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.807   0.756   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.315   0.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.797  -1.019   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.305  -1.332   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.788  -2.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.763  -3.944   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.246  -5.406   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.255  -3.631   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.772  -2.168   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.340   1.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.847   1.279   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.330  -0.183   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.838  -0.496   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.873   2.429   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.380   2.116   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.782  -0.393   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.264  -1.855   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.274  -0.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.791   1.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.816   2.532   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.220   3.165   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.333   3.994   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.358   5.144   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.866   4.830   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.349   3.368   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.753   4.001   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.767   3.654   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.454   2.146   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.541   0.906   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.989   1.076   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.080   2.284   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.728   3.681   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.262   3.819   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.909   5.216   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.443   5.354   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.329   4.094   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.023   6.476   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.671   7.873   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.489   6.338   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.397   7.597   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.158   4.941   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.692   4.803   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17    9    5   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18    3   22                                                  
CONECT   22   21                                                            
CONECT   23    8   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    7   33                                                  
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   26   36   38                                             
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆O₁₇

Average Mass

692.6230 Da

Monoisotopic Mass

692.19525 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(C3C(=C2)C(=O)OCC2OC(CO)(OC4OC(CO)C(O)C(O)C4O)C(OC3=O)C2O)C2=CC=C(O)C=C2)C(OC)=C1O

InChI Identifier

InChI=1S/C32H36O17/c1-43-16-8-13-7-15-21(19(12-3-5-14(35)6-4-12)20(13)27(44-2)23(16)37)30(42)47-28-24(38)18(10-45-29(15)41)48-32(28,11-34)49-31-26(40)25(39)22(36)17(9-33)46-31/h3-8,17-19,21-22,24-26,28,31,33-40H,9-11H2,1-2H3

InChI Key

QOIOXLKARYNOJQ-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
Eritrichium splendens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Eremophilane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sesquiterpenoid (CPD-8813 )

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	0.27	ALOGPS
logP	-0.66	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	160.22 m³·mol⁻¹	ChemAxon
Polarizability	66.63 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

72992936

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione (NP0306466)

MOL for NP0306466 (8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione)

3D MOL for NP0306466 (8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione)

3D SDF for NP0306466 (8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione)

3D-SDF for NP0306466 (8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione)

PDB for NP0306466 (8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione)

3D PDB for NP0306466 (8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione)

SMILES for NP0306466 (8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione)

INCHI for NP0306466 (8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione)

Structure for NP0306466 (8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione)

3D Structure for NP0306466 (8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,15,18-trioxatetracyclo[15.2.1.0⁴,¹³.0⁶,¹¹]icosa-6(11),7,9,12-tetraene-3,14-dione)