NP-MRD: Showing NP-Card for 5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one (NP0229895)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 10:09:25 UTC

Updated at

2022-09-06 10:09:25 UTC

NP-MRD ID

NP0229895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one

Description

Australone B belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. 5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one is found in Morus australis. 5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one was first documented in 1999 (PMID: 10434047). Based on a literature review very few articles have been published on Australone B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212092D          

 59 66  0  0  0  0            999 V2000
  -10.9164    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9164    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4414    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4414   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789    2.0329    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 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  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 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
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 45 52  1  0  0  0  0
 39 52  1  0  0  0  0
 22 53  1  0  0  0  0
 53 54  2  0  0  0  0
 19 54  1  0  0  0  0
 54 55  1  0  0  0  0
 18 56  1  0  0  0  0
 56 57  1  0  0  0  0
 15 57  1  0  0  0  0
 57 58  2  0  0  0  0
 11 59  1  0  0  0  0
  7 59  1  0  0  0  0
M  END

     RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
  -13.9346    0.2767    2.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1699   -0.9824    2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8386   -2.1793    3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9124   -1.0495    2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1868    0.1189    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6895   -0.2063    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9458    0.9975   -0.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8169    1.4308    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5935    1.5302    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2501    1.2268   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2806    0.8047   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0137    0.5072   -3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    0.6269   -3.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090    0.3404   -5.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365    1.0343   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431    1.3471   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237    1.7566   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    1.7404   -1.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0419    0.3274   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.7791   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -2.0245   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.2379   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -3.4637   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -1.1130   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    0.1360   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    1.2703   -1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    0.9542   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.2869   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -0.0905   -2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    0.1685   -1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -0.2262   -2.0262 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7349   -1.3118   -3.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311   -2.3344   -2.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -3.5359   -2.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659   -1.9755   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958   -2.5703   -1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303   -3.5788   -2.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120   -2.1344   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104   -1.1280   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493   -0.5294   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566   -0.9497   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795   -0.4246   -0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.5303    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631    0.9302    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161    0.3345    1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0990   -0.2574    3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346    0.7969    4.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2147    1.7611    3.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    1.6777    3.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3112    2.9099    3.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0030    0.5098    2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8766   -0.6852    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    0.8166   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145    1.1026    0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    1.1978   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    2.1751   -2.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    1.2012   -3.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    0.5227   -4.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5395    0.7019   -1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8725    0.7549    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5674    1.0065    3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0091    0.1084    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7514   -3.0066    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9261   -2.0067    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3988   -2.4568    4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3771   -1.9865    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8667    1.0166    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3240    0.4086    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4974   -0.5504   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9325   -1.0407    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7160    1.8168   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0032    1.6898    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7804    1.8575    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8317    0.1840   -3.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1033    0.0356   -5.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    2.4342   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -0.7040   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -2.8871   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -4.0555   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -1.2220   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.0850   -3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -0.5999   -3.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    0.6999   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981   -0.9721   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -1.8950   -3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   -4.0030   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0647   -2.6488   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    0.9876    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.7681    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.1562    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1955   -0.9232    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149   -0.9681    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1076    0.3301    5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    1.3627    4.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0495    2.7833    4.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1307    2.7158    4.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    3.7636    3.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6386    3.0496    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1084   -0.3454    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5853    0.1906    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0999    0.7394    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    1.5735    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    1.7122    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402    3.1983   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    2.2173   -3.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 59  1  0
 59 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 57  1  0
 57 58  2  0
 57 56  1  0
 56 18  1  0
 18 17  1  0
 17 16  1  0
 16 10  2  0
 10  9  1  0
  9  8  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 41  2  0
 41 42  1  0
 41 40  1  0
 40 39  2  0
 39 52  1  0
 52 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 45 44  1  0
 44 43  2  0
 39 38  1  0
 38 36  2  0
 36 37  1  0
 30 53  1  0
 53 54  1  0
 53 55  2  0
  8  7  1  0
 25 19  1  0
 55 27  1  0
 10 11  1  0
 42 31  1  0
 43 40  1  0
 16 15  1  0
 36 35  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  7 71  1  6
 12 74  1  0
 14 75  1  0
 56104  1  0
 56105  1  0
 18 76  1  1
  9 73  1  0
  8 72  1  0
 20 77  1  0
 21 78  1  0
 23 79  1  0
 24 80  1  0
 28 81  1  0
 29 82  1  0
 31 83  1  6
 32 84  1  0
 32 85  1  0
 45 90  1  6
 46 91  1  0
 46 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
 50 96  1  0
 50 97  1  0
 50 98  1  0
 51 99  1  0
 51100  1  0
 51101  1  0
 44 89  1  0
 43 88  1  0
 38 87  1  0
 37 86  1  0
 54102  1  0
 55103  1  0
M  END


  Mrv1652309062212092D          

 59 66  0  0  0  0            999 V2000
  -10.9164    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9164    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4414    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4414   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789    2.0329    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 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  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 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
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 45 52  1  0  0  0  0
 39 52  1  0  0  0  0
 22 53  1  0  0  0  0
 53 54  2  0  0  0  0
 19 54  1  0  0  0  0
 54 55  1  0  0  0  0
 18 56  1  0  0  0  0
 56 57  1  0  0  0  0
 15 57  1  0  0  0  0
 57 58  2  0  0  0  0
 11 59  1  0  0  0  0
  7 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1OC2=CC(O)=C3C(=O)CC(OC3=C2C=C1)C1=CC=C(O)C=C1OC1=CC=C(C2CC(=O)C3=C(O2)C2=C(OC(CCC=C(C)C)C=C2)C=C3O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H46O11/c1-25(2)7-5-9-28-12-17-33-43(55-28)23-38(53)45-36(51)21-41(58-47(33)45)31-16-14-30(20-35(31)50)57-40-19-27(49)11-15-32(40)42-22-37(52)46-39(54)24-44-34(48(46)59-42)18-13-29(56-44)10-6-8-26(3)4/h7-8,11-20,23-24,28-29,41-42,49-50,53-54H,5-6,9-10,21-22H2,1-4H3

> <INCHI_KEY>
NSDCEHYBWCTOLR-UHFFFAOYSA-N

> <FORMULA>
C48H46O11

> <MOLECULAR_WEIGHT>
798.885

> <EXACT_MASS>
798.304012301

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
88.44597479497872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-4-(4-hydroxy-2-{3-hydroxy-4-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2H,3H,4H,8H-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-12-(4-methylpent-3-en-1-yl)-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9,13-tetraen-6-one

> <JCHEM_LOGP>
10.519817588333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.691990295838034

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.24706696978978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6914191152397273

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
225.76220000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-4-(4-hydroxy-2-{3-hydroxy-4-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2H,3H,8H-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-12-(4-methylpent-3-en-1-yl)-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9,13-tetraen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -20.377  10.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -19.607   9.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.067   9.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.377   7.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.607   6.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.067   6.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.297   5.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.757   5.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.987   3.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.757   2.461   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.297   2.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.067   1.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.297  -0.206   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -18.067  -1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -15.757  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.987   1.127   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.447   1.127   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -12.677  -0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.137  -0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.367   1.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.827   1.127   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.057  -0.206   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.517  -0.206   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.747   1.127   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.517   2.461   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.747   3.795   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.517   5.128   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.207   3.795   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.437   2.461   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.207   1.127   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.207  -4.207   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.897  -5.541   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.897  -0.206   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.033  -1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.803  -2.874   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.343  -2.874   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.113  -4.207   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.653  -4.207   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.343  -5.541   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.723  -2.874   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.827  -1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.367  -1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -11.137  -2.874   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -13.447  -1.540   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -14.987  -1.540   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -15.757  -2.874   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -18.067   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   59                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   59                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   57                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   56                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   53                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   35   42                                                  
CONECT   42   41   31                                                       
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   45   39                                                       
CONECT   53   22   54                                                       
CONECT   54   53   19   55                                                  
CONECT   55   54                                                            
CONECT   56   18   57                                                       
CONECT   57   56   15   58                                                  
CONECT   58   57                                                            
CONECT   59   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₄₆O₁₁

Average Mass

798.8850 Da

Monoisotopic Mass

798.30401 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC1OC2=CC(O)=C3C(=O)CC(OC3=C2C=C1)C1=CC=C(O)C=C1OC1=CC=C(C2CC(=O)C3=C(O2)C2=C(OC(CCC=C(C)C)C=C2)C=C3O)C(O)=C1

InChI Identifier

InChI=1S/C48H46O11/c1-25(2)7-5-9-28-12-17-33-43(55-28)23-38(53)45-36(51)21-41(58-47(33)45)31-16-14-30(20-35(31)50)57-40-19-27(49)11-15-32(40)42-22-37(52)46-39(54)24-44-34(48(46)59-42)18-13-29(56-44)10-6-8-26(3)4/h7-8,11-20,23-24,28-29,41-42,49-50,53-54H,5-6,9-10,21-22H2,1-4H3

InChI Key

NSDCEHYBWCTOLR-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
Morus australis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Pyranochromene
Diphenylether
Chromone
Diaryl ether
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

101038106

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ko HH, Wang JJ, Lin HC, Wang JP, Lin CN: Chemistry and biological activities of constituents from Morus australis. Biochim Biophys Acta. 1999 Aug 5;1428(2-3):293-9. doi: 10.1016/s0304-4165(99)00084-7. [PubMed:10434047 ]
LOTUS database [Link]

Showing NP-Card for 5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one (NP0229895)

MOL for NP0229895 (5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one)

3D MOL for NP0229895 (5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one)

3D SDF for NP0229895 (5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one)

3D-SDF for NP0229895 (5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one)

PDB for NP0229895 (5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one)

3D PDB for NP0229895 (5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one)

SMILES for NP0229895 (5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one)

INCHI for NP0229895 (5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one)

Structure for NP0229895 (5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one)

3D Structure for NP0229895 (5-hydroxy-2-(2-hydroxy-4-{5-hydroxy-2-[5-hydroxy-8-(4-methylpent-3-en-1-yl)-4-oxo-2h,3h,8h-pyrano[2,3-f]chromen-2-yl]phenoxy}phenyl)-8-(4-methylpent-3-en-1-yl)-2h,3h,8h-pyrano[2,3-f]chromen-4-one)