NP-MRD: Showing NP-Card for 8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione (NP0207470)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 04:05:49 UTC

Updated at

2022-09-05 04:05:49 UTC

NP-MRD ID

NP0207470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione

Description

8-({5-[(4-{[5-({5-[(4,5-Dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione is found in Streptomyces cyanogenus. 8-({5-[(4-{[5-({5-[(4,5-Dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517452D          

 68 76  0  0  0  0            999 V2000
    1.5864    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    6.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    5.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    4.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    5.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    7.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    7.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    6.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    7.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    7.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    8.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    8.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    9.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    9.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   10.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   11.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   10.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    9.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    8.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    9.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    8.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    4.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    4.4760    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  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
  2  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
 11 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  9 26  1  0  0  0  0
  4 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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 45 57  1  0  0  0  0
 50 57  1  0  0  0  0
 46 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 38 60  1  0  0  0  0
 42 60  2  0  0  0  0
 36 61  1  0  0  0  0
 61 62  1  0  0  0  0
 32 62  1  0  0  0  0
 62 63  1  0  0  0  0
 30 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 28 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

132140  0  0  0  0  0  0  0  0999 V2000
  -17.1496    0.6909    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6530    0.8453    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9883    1.7867    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5968    1.9660    1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0473    2.9480    2.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8710    1.1515    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5378    0.1767    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9044    0.0440    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8030   -0.7168   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3552   -0.7357   -0.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9297   -1.8925    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7115    0.4101    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3935    1.2618    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7001    2.2750    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2215    3.0866    2.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2191    2.3663    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5502    3.2822    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1560    3.3235    2.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574    2.4350    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359    1.5180    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166    0.6524   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802    0.3512   -0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8974   -0.7778   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -0.3568   -2.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5858    0.3482   -3.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    0.3259   -1.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7145   -0.6055   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -0.2252   -2.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6418   -0.2347   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -1.6168   -1.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3375   -1.6017   -0.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -2.2860    0.8207 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6862   -1.4061    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -1.8078    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -2.1118    1.3881 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2794   -2.2142    1.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0385   -1.2406    1.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9367   -0.6137    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793   -1.0547    1.8662 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5703   -2.3856    2.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618   -0.6863    0.4548 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2124    0.6565    0.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5894    0.8406    0.2893 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2254    1.4813    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860    2.0070    1.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3040    0.9961    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3990    3.1235    0.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3818    4.3268    0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0276    2.9698   -0.5748 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9204    3.8727   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6919    1.6671   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109   -0.9591   -0.4885 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2355   -1.5321   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   -1.8964    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -3.2920    0.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7681   -3.1055   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -3.4576    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -2.4448   -2.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4160   -2.0766   -2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -2.2500   -3.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0335   -3.1591   -2.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.9511   -3.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    1.1569   -0.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7039    0.5464    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    1.5054   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5268    1.5127    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2388    0.4909   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6832   -0.3270   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6274    1.5084    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5276    0.6769    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3138   -0.3082    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5234    2.4570    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6442    3.5435    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4227   -0.7190   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1562   -0.6138   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1875   -1.7633   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8862   -0.7952   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0987   -1.6550    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0819    3.9726    2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240    4.0349    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    2.5298    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901    0.1152    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647   -1.0146   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790   -1.7227   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -1.3206   -2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    1.2048   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    1.0463   -2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.8298   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    0.2912   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    0.3056   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -2.1313   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -2.6363    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.3613    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.4688    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -0.9485    3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -2.7082    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -1.2177    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219   -0.5322    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354    0.4939    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627   -0.9237    3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119   -0.4621    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578   -2.4986    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340   -1.3426    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0262   -0.1734    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3980    0.8276    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534    2.2869    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1297    2.3391    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0474    0.6370    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1896    3.1747   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634    4.2171    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954    3.3766    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5745    4.8869   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9378    3.9606   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056    3.4812   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591   -0.0344   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202   -2.6471   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3430   -1.3777   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6946   -1.1448   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -4.1957    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169   -3.3995   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -2.0585   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -3.7062   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -3.5033   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -1.7141   -3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -2.6588   -4.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -3.0530   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -4.2263   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -3.0486   -3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    2.1275   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    1.2025    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -0.5151    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    0.6954    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
 56 55  1  0
 55 57  1  0
 57 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 63  1  0
 63 64  1  0
 63 65  1  0
 65 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 66  2  0
 66 67  1  0
 67 68  2  0
 67 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 13  6  1  0
  6  4  2  0
  4  5  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2  8  1  0
  8  7  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 28 62  1  0
 62 60  1  0
 60 61  1  0
 60 58  1  0
 58 59  1  0
 35 55  1  0
 54 37  1  0
 58 30  1  0
 51 43  1  0
 24 26  1  0
 66 20  1  0
 10 12  1  0
 14 16  1  0
  7  6  1  0
 56120  1  0
 56121  1  0
 56122  1  0
 55119  1  1
 32 92  1  1
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  6
 37 98  1  6
 38 99  1  0
 38100  1  0
 39101  1  1
 40102  1  0
 41103  1  6
 43104  1  6
 44105  1  0
 44106  1  0
 45107  1  1
 46108  1  0
 47109  1  6
 48110  1  0
 49111  1  1
 50112  1  0
 50113  1  0
 50114  1  0
 52115  1  6
 53116  1  0
 53117  1  0
 53118  1  0
 30 91  1  1
 29 89  1  0
 29 90  1  0
 28 88  1  6
 26 87  1  6
 63129  1  6
 64130  1  0
 64131  1  0
 64132  1  0
 22 82  1  1
 23 83  1  0
 23 84  1  0
 24 85  1  6
 25 86  1  0
 19 81  1  0
 18 80  1  0
 17 79  1  0
  5 73  1  0
  3 72  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  8 74  1  0
  9 75  1  0
  9 76  1  0
 10 77  1  6
 11 78  1  0
 60125  1  6
 61126  1  0
 61127  1  0
 61128  1  0
 58123  1  1
 59124  1  0
M  END


  Mrv1533004241517452D          

 68 76  0  0  0  0            999 V2000
    1.5864    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    6.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    5.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    4.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    5.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    7.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    7.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    6.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    7.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    7.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    8.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    8.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    9.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    9.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   10.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   11.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   10.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    9.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    8.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    9.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    8.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    4.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    4.4760    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  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
  2  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
 11 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  9 26  1  0  0  0  0
  4 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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 45 57  1  0  0  0  0
 50 57  1  0  0  0  0
 46 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 38 60  1  0  0  0  0
 42 60  2  0  0  0  0
 36 61  1  0  0  0  0
 61 62  1  0  0  0  0
 32 62  1  0  0  0  0
 62 63  1  0  0  0  0
 30 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 28 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1OC1CC(O)C(OC2CC(O)C(O)C(C)O2)C(C)O1)OC1CC(OC2C(C)OC(CC2O)OC2=CC=CC3=C2C(=O)C2=C(C3=O)C3=C(O)C=C(C)C=C3CC2O)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H64O19/c1-19-12-25-14-28(51)42-43(40(25)27(50)13-19)46(57)26-8-7-9-33(41(26)47(42)58)65-37-17-31(54)49(24(6)63-37)68-39-18-34(45(56)22(4)61-39)66-35-11-10-32(20(2)59-35)64-36-16-30(53)48(23(5)62-36)67-38-15-29(52)44(55)21(3)60-38/h7-9,12-13,20-24,28-32,34-39,44-45,48-56H,10-11,14-18H2,1-6H3

> <INCHI_KEY>
KTUOLVACVREQCD-UHFFFAOYSA-N

> <FORMULA>
C49H64O19

> <MOLECULAR_WEIGHT>
957.032

> <EXACT_MASS>
956.404179841

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
100.29083258719078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
3.378113638333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.792197213550839

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.444071790187024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.160620121090683

> <JCHEM_POLAR_SURFACE_AREA>
268.04999999999995

> <JCHEM_REFRACTIVITY>
234.48160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.961  13.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.953  11.848   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.457  10.392   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.449   9.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.063   9.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.567  10.974   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.441  12.139   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.063  13.594   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.576  13.885   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.584  12.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.096  13.012   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.104  11.848   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.600  14.467   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.112  14.758   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.616  16.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.129  16.504   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.633  17.959   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.145  18.250   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.625  19.123   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.129  20.578   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.112  18.832   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.104  19.996   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.608  17.377   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.592  15.631   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.096  17.086   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.080  15.340   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.953   7.773   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.945   6.609   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.449   5.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.441   3.990   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.945   2.534   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.457   2.243   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.465   3.408   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.961   4.863   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.978   3.117   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.482   1.661   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.994   1.370   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.035   3.117   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.084  -2.122   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.051  -2.704   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.043  -3.868   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       4.473   0.497   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.961   0.788   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.953  -0.376   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -1.071   4.281   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -1.576   5.736   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.088   6.027   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.567   6.900   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.071   8.355   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15                                                       
CONECT   24   13   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    9                                                       
CONECT   27    4   28                                                       
CONECT   28   27   29   67                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   64                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   62                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   61                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   60                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   60                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   57                                                  
CONECT   46   45   47   58                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   45   50                                                  
CONECT   58   46   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   38   42                                                  
CONECT   61   36   62                                                       
CONECT   62   61   32   63                                                  
CONECT   63   62                                                            
CONECT   64   30   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   28   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₆₄O₁₉

Average Mass

957.0320 Da

Monoisotopic Mass

956.40418 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1OC1CC(O)C(OC2CC(O)C(O)C(C)O2)C(C)O1)OC1CC(OC2C(C)OC(CC2O)OC2=CC=CC3=C2C(=O)C2=C(C3=O)C3=C(O)C=C(C)C=C3CC2O)OC(C)C1O

InChI Identifier

InChI=1S/C49H64O19/c1-19-12-25-14-28(51)42-43(40(25)27(50)13-19)46(57)26-8-7-9-33(41(26)47(42)58)65-37-17-31(54)49(24(6)63-37)68-39-18-34(45(56)22(4)61-39)66-35-11-10-32(20(2)59-35)64-36-16-30(53)48(23(5)62-36)67-38-15-29(52)44(55)21(3)60-38/h7-9,12-13,20-24,28-32,34-39,44-45,48-56H,10-11,14-18H2,1-6H3

InChI Key

KTUOLVACVREQCD-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
Streptomyces cyanogenus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenanthrene
Disaccharide
Glycosyl compound
O-glycosyl compound
1-naphthol
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aldehyde
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	1.54	ALOGPS
logP	3.38	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	234.48 m³·mol⁻¹	ChemAxon
Polarizability	100.29 Å³	ChemAxon
Number of Rings	9	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 8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione (NP0207470)

MOL for NP0207470 (8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione)

3D MOL for NP0207470 (8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione)

3D SDF for NP0207470 (8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione)

3D-SDF for NP0207470 (8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione)

PDB for NP0207470 (8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione)

3D PDB for NP0207470 (8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione)

SMILES for NP0207470 (8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione)

INCHI for NP0207470 (8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione)

Structure for NP0207470 (8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione)

3D Structure for NP0207470 (8-({5-[(4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1,6-dihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione)