NP-MRD: Showing NP-Card for 2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol (NP0303829)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 18:30:25 UTC

Updated at

2022-09-10 18:30:26 UTC

NP-MRD ID

NP0303829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol

Description

2-[6-Hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2H-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol is found in Aspergillus stellatus. Based on a literature review very few articles have been published on 2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2H-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220302D          

 34 36  0  0  0  0            999 V2000
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.8579   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.8076    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
   -1.8414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  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  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
   -1.0763   -3.5393   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -2.6725    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -1.3232    0.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2577   -0.8883    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.3344    2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -0.0413    3.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    0.5542    4.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.3039    4.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.8409    3.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.1082    4.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -1.1565    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.8220    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -2.7165    2.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -1.6538    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -2.7010    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -3.9200    0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -2.5764   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -1.3728   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -0.2890   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.9669   -2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    1.9410   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    3.1823   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    4.0502   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    3.8290   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -0.4587   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6159    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.0667    1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -0.6637    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -0.5679   -0.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1479    0.7986   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    0.9311   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    1.8289   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.2741   -1.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    0.5678   -2.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -3.1830   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -3.7018   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -4.5517   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -1.4332   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    1.0143    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    1.3631    4.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -0.2110    4.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -0.0669    5.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -0.9184    5.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -4.6959    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -3.4039   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -1.2894   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    1.4132   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    0.7765   -3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.5467   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    3.4060    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    4.7857    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551    4.5606   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    4.9160   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    3.4052   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    3.8142   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.5133   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -1.7702    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017   -0.3402   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -1.2497   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    0.0674   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    1.0111   -3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    1.8940   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    2.0016    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    2.8097   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    1.7026    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -0.4795   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    1.0810   -3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.7140   -3.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 29  1  0
 29 28  1  0
 28 27  1  0
 27  5  1  0
  5  4  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 25 26  1  0
 11  9  2  0
  9 10  1  0
  9  8  1  0
  8  6  2  0
  6  7  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
  4  3  1  0
 25 14  1  0
  6  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  6
 29 59  1  6
 28 57  1  0
 28 58  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 10 43  1  0
  8 42  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
 31 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END


  Mrv1652309102220302D          

 34 36  0  0  0  0            999 V2000
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.8579   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.8076    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
   -1.8414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  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  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(COC2=C1C(C(=O)C1=C(O)C=CC(CC=C(C)C)=C1O)=C(O)C=C2C)C(C)(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O7/c1-14(2)8-9-16-10-11-18(28)21(23(16)30)24(31)20-19(29)12-15(3)25-22(20)26(32-6)17(13-34-25)27(4,5)33-7/h8,10-12,17,26,28-30H,9,13H2,1-7H3

> <INCHI_KEY>
IVWVFCBVDPCALQ-UHFFFAOYSA-N

> <FORMULA>
C27H34O7

> <MOLECULAR_WEIGHT>
470.562

> <EXACT_MASS>
470.230453435

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.67998556732275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2H-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <JCHEM_LOGP>
7.024200903666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.532509031044445

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7530301600287155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8088497834359925

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
132.24960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2H-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.240  -3.374   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.437  -1.746   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.897  -4.414   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   25                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   14   26                                                  
CONECT   26   25                                                            
CONECT   27    5   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    3   30                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₇

Average Mass

470.5620 Da

Monoisotopic Mass

470.23045 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1C(COC2=C1C(C(=O)C1=C(O)C=CC(CC=C(C)C)=C1O)=C(O)C=C2C)C(C)(C)OC

InChI Identifier

InChI=1S/C27H34O7/c1-14(2)8-9-16-10-11-18(28)21(23(16)30)24(31)20-19(29)12-15(3)25-22(20)26(32-6)17(13-34-25)27(4,5)33-7/h8,10-12,17,26,28-30H,9,13H2,1-7H3

InChI Key

IVWVFCBVDPCALQ-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
Aspergillus stellatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
1-benzopyran
Benzopyran
Chromane
Aryl ketone
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

162861883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol (NP0303829)

MOL for NP0303829 (2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

3D MOL for NP0303829 (2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

3D SDF for NP0303829 (2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

3D-SDF for NP0303829 (2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

PDB for NP0303829 (2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

3D PDB for NP0303829 (2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

SMILES for NP0303829 (2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

INCHI for NP0303829 (2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

Structure for NP0303829 (2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol)

3D Structure for NP0303829 (2-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2h-1-benzopyran-5-carbonyl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol)