NP-MRD: Showing NP-Card for 6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate (NP0317525)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 17:28:09 UTC

Updated at

2022-09-11 17:28:09 UTC

NP-MRD ID

NP0317525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate

Description

6-[(6-{[(1S,4aR,12aR)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,2,3,4,4a,5,7,10,12,12a-decahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2Z)-2,4-dimethylhept-2-enoate belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety. Based on a literature review very few articles have been published on 6-[(6-{[(1S,4aR,12aR)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,2,3,4,4a,5,7,10,12,12a-decahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2Z)-2,4-dimethylhept-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219282D          

 61 66  0  0  1  0            999 V2000
  -10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -2.3784    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 45  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  1  0  0  0
 40 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
 52 53  1  0  0  0  0
 39 53  1  0  0  0  0
 53 54  2  0  0  0  0
 21 55  1  0  0  0  0
 55 56  1  0  0  0  0
 18 56  1  0  0  0  0
 56 57  1  0  0  0  0
 16 58  1  0  0  0  0
 58 59  1  0  0  0  0
 12 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
   10.2925   -0.0847    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015   -1.4177    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1797   -1.3398   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -0.7667   -1.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9371   -1.6947   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.6431   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408    1.4420   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4428    2.9483   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    1.1883   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604    2.2740   -1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    0.0602   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    0.0658   -0.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2356   -0.5792    0.3839 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6529   -2.0113    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -0.3357    0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -0.8709   -0.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0973    0.1314   -0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -0.1224    0.0298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2985   -0.0821   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -0.3570   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132    0.4670    1.1027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6973    0.0288    1.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    0.9779    2.2169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5538    1.3848    3.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.8919    4.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    2.4143    4.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0591    2.0884    5.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    1.8457    6.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791    2.0052    5.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    2.6194    3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350    3.7376    2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    1.4510    2.4516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8713    0.7726    3.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0247    1.9358    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279    3.1180    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4911    0.9625    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8079    0.9204   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7216    1.8325    0.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1997   -0.0458   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2997   -0.9619   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889   -0.9000   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0387   -1.8741   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590    0.0519   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032    0.2010    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    0.4906    1.9157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2104   -0.7157    2.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7484   -1.9924   -2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9410   -2.8393   -2.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1370   -2.0381   -2.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5763   -3.0016   -3.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6236   -3.9005   -3.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9860   -1.1509   -2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5766   -0.1191   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3624    0.7404   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    0.6640    1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.8531    1.1605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6353    2.2896    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -1.3333   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -0.5123   -2.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2126    0.5609   -3.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -1.3777   -2.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1896    0.0164    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8689    0.7236    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726   -0.1069    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5423   -1.7919    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836   -2.1571    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4173   -2.3227   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.6849   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5627   -1.0123   -2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3533   -2.7724   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2017   -1.6216   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368   -1.7049   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0545    1.1652   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075    3.0461   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887    3.5129   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695    3.2652   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    1.1324   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462   -0.0194    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216   -2.6452    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -2.1725    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -2.4190   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.7515    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -1.1153    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.8830   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -0.8524   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -1.4345    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -0.2681   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174    1.4965    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    1.9142    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    3.4026    4.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694    2.4924    7.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240    0.7879    7.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.9772    6.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8315    1.0585    3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5067    2.5238    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079   -1.7001   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -1.7201   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948   -2.9412   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961    1.1228   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -0.5858    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -1.4411    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8631   -4.6029   -4.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2062   -4.5377   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5031   -3.3609   -3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0222   -1.1478   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    0.7375    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.8954    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    2.6892    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    2.4682   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -2.4308   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -1.2701   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    1.3954   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    0.1113   -3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    1.0017   -3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619   -0.8617   -3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  1
 40 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  2  0
 52 53  1  0
 53 54  2  0
 21 55  1  0
 55 56  1  0
 56 57  1  0
 59 12  1  0
 56 18  1  0
 45 23  1  0
 45 32  1  0
 43 36  1  0
 53 39  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  6
  5 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  8 74  1  0
  8 75  1  0
  8 76  1  0
 12 77  1  1
 13 78  1  1
 14 79  1  0
 14 80  1  0
 14 81  1  0
 16 82  1  1
 58110  1  0
 58111  1  0
 60112  1  0
 60113  1  0
 60114  1  0
 61115  1  0
 18 83  1  1
 19 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  6
 23 89  1  6
 26 90  1  1
 28 91  1  0
 28 92  1  0
 28 93  1  0
 33 94  1  0
 38 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 44 99  1  0
 44100  1  0
 46101  1  0
 51102  1  0
 51103  1  0
 51104  1  0
 52105  1  0
 56106  1  1
 57107  1  0
 57108  1  0
 57109  1  0
M  END


  Mrv1652309112219282D          

 61 66  0  0  1  0            999 V2000
  -10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -2.3784    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 45  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  1  0  0  0
 40 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
 52 53  1  0  0  0  0
 39 53  1  0  0  0  0
 53 54  2  0  0  0  0
 21 55  1  0  0  0  0
 55 56  1  0  0  0  0
 18 56  1  0  0  0  0
 56 57  1  0  0  0  0
 16 58  1  0  0  0  0
 58 59  1  0  0  0  0
 12 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)\C=C(\C)C(=O)OC1C(C)OC(CC1(C)O)OC1CCC(O[C@@H]2C(=O)C(C(C)=O)C(=O)[C@@]3(O)C(=O)C4=C(O)C5=C(C(C)=C4C[C@@]23O)C(=O)C(OC)=CC5=O)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,31,39-40,48,53-55H,10-13,16-17H2,1-9H3/b19-14-/t18?,22?,23?,26?,28?,29?,31?,39?,40-,42?,43-,44-/m1/s1

> <INCHI_KEY>
KCUVVZTYBUSUNK-JNQQHUSMSA-N

> <FORMULA>
C44H54O17

> <MOLECULAR_WEIGHT>
854.899

> <EXACT_MASS>
854.336100279

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
88.94500110727196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(6-{[(1S,4aR,12aR)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,2,3,4,4a,5,7,10,12,12a-decahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2Z)-2,4-dimethylhept-2-enoate

> <JCHEM_LOGP>
5.7576251566666645

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.760748305682302

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.089725595150025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3302889071912736

> <JCHEM_POLAR_SURFACE_AREA>
255.78999999999994

> <JCHEM_REFRACTIVITY>
214.64650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(6-{[(1S,4aR,12aR)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1H-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2Z)-2,4-dimethylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -18.672   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.946  -4.440   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -11.392  -4.440   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   59                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   58                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   56                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   55                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   45                                             
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   53                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   23   32   46                                             
CONECT   46   45                                                            
CONECT   47   40   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53                                                       
CONECT   53   52   39   54                                                  
CONECT   54   53                                                            
CONECT   55   21   56                                                       
CONECT   56   55   18   57                                                  
CONECT   57   56                                                            
CONECT   58   16   59                                                       
CONECT   59   58   12   60   61                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

View in JSmol

Synonyms

Value	Source
6-[(6-{[(1S,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,2,3,4,4a,5,7,10,12,12a-decahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2Z)-2,4-dimethylhept-2-enoic acid	Generator

Chemical Formula

C₄₄H₅₄O₁₇

Average Mass

854.8990 Da

Monoisotopic Mass

854.33610 Da

IUPAC Name

Traditional Name

6-[(6-{[(1S,4aR,12aR)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1H-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2Z)-2,4-dimethylhept-2-enoate

CAS Registry Number

Not Available

SMILES

CCCC(C)\C=C(\C)C(=O)OC1C(C)OC(CC1(C)O)OC1CCC(O[C@@H]2C(=O)C(C(C)=O)C(=O)[C@@]3(O)C(=O)C4=C(O)C5=C(C(C)=C4C[C@@]23O)C(=O)C(OC)=CC5=O)OC1C

InChI Identifier

InChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,31,39-40,48,53-55H,10-13,16-17H2,1-9H3/b19-14-/t18?,22?,23?,26?,28?,29?,31?,39?,40-,42?,43-,44-/m1/s1

InChI Key

KCUVVZTYBUSUNK-JNQQHUSMSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Anthraquinone glycosides

Alternative Parents

Substituents

Anthraquinone glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
Fatty acid ester
1,3-diketone
1,3-dicarbonyl compound
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous acid
Vinylogous ester
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Acetal
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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	5.76	ChemAxon
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	255.79 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	214.65 m³·mol⁻¹	ChemAxon
Polarizability	88.95 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

78445278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587343

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate (NP0317525)

MOL for NP0317525 (6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate)

3D MOL for NP0317525 (6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate)

3D SDF for NP0317525 (6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate)

3D-SDF for NP0317525 (6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate)

PDB for NP0317525 (6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate)

3D PDB for NP0317525 (6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate)

SMILES for NP0317525 (6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate)

INCHI for NP0317525 (6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate)

Structure for NP0317525 (6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate)

3D Structure for NP0317525 (6-[(6-{[(1s,4ar,12ar)-3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-3,12-dihydro-1h-tetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2z)-2,4-dimethylhept-2-enoate)