NP-MRD: Showing NP-Card for 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (NP0157940)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-02 15:26:43 UTC

Updated at

2022-09-02 15:26:43 UTC

NP-MRD ID

NP0157940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

Description

2-(3,4-Dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. 2-(3,4-Dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501102D          

 52 58  0  0  0  0            999 V2000
    2.8579   -2.4750    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
    2.1434   -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
    0.7145   -3.7125    0.0000 C   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
   -0.7145   -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
   -0.7145   -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
    0.0000   -1.6500    0.0000 O   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
    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.1513    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
    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 O   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
    2.8579    0.0000    0.0000 C   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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   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
    5.2835    0.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    0.7488    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
    2.8579   -1.6500    0.0000 O   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
    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
    5.7158   -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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073   -4.2112    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 36  1  0  0  0  0
 20 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 37 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  END

     RDKit          3D

 84 90  0  0  0  0  0  0  0  0999 V2000
   -5.0963   -0.5788    1.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393    0.0848    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2979   -0.1675    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0854    1.1195    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5280    1.9779    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744    1.9605   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413    1.0811    0.2628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3326    1.8487    1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    0.3833   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596   -0.3766   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    0.5098   -0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.1995   -1.9886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8421    0.8297   -2.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.3212   -2.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    2.4631   -3.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    3.0777   -4.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    2.9781   -2.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    2.3528   -1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    2.9175   -1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    1.2309   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    0.5763   -0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4386    1.5090    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    2.1675    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641    1.9414    1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482    3.0541    2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    3.3020    3.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    4.1965    4.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    2.6376    2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    1.7519    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    1.0820    1.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -0.2212    0.6024 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7605   -0.8669    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -0.1825   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -0.8128   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498   -2.1286   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501   -2.6480   -1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264   -2.8129    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836   -4.1220    0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536   -2.1703    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -0.0623   -0.5069 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0569    0.5283   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    0.7042   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.4291   -0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -1.1181   -1.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9766   -2.1375   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -1.9436    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936   -2.9405    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -4.1748    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -5.1451    1.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -4.3717   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -5.5969   -1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -3.3703   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518   -0.6379    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5880   -0.8309    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1465    0.8924    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0861    1.7075    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1993    2.6922   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9409    2.6465   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    1.2654    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -0.8018   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.7161   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    0.4515   -3.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    2.6955   -4.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    3.8723   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    3.7274   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -0.2537    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    2.4150    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    3.5481    3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    3.8461    5.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    2.8110    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463   -0.8742    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    0.8350   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5853   -0.2669   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993   -3.5760   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3376   -4.5558    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257   -2.7039    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -1.1017   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.3045   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -1.6159   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -0.9771    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -2.7515    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   -6.0492    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -5.8322   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -3.6078   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
 40 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  2  0
 28 26  1  0
 26 27  1  0
 26 25  2  0
 25 23  1  0
 23 24  1  0
 23 22  2  0
 22 21  1  0
 21 20  1  0
 20 18  2  0
 18 19  1  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 14  1  0
 14 42  2  0
 42 43  1  0
 43 44  1  0
 44 12  1  0
 12 13  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
  9  7  1  0
  7  8  1  1
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 21 40  1  0
 42 20  1  0
  2  7  1  0
 52 45  1  0
 39 32  1  0
 22 29  1  0
 13 14  1  0
 41 78  1  0
 40 77  1  6
 31 71  1  1
 28 70  1  0
 27 69  1  0
 25 68  1  0
 24 67  1  0
 21 66  1  1
 19 65  1  0
 17 64  1  0
 16 63  1  0
 44 79  1  6
 12 60  1  6
 13 61  1  0
 13 62  1  0
  8 59  1  0
  6 58  1  0
  5 57  1  0
  4 55  1  0
  4 56  1  0
  3 53  1  0
  3 54  1  0
 46 80  1  0
 47 81  1  0
 49 82  1  0
 51 83  1  0
 52 84  1  0
 33 72  1  0
 34 73  1  0
 36 74  1  0
 38 75  1  0
 39 76  1  0
M  END


  Mrv1533004201501102D          

 52 58  0  0  0  0            999 V2000
    2.8579   -2.4750    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
    2.1434   -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
    0.7145   -3.7125    0.0000 C   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
   -0.7145   -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
   -0.7145   -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
    0.0000   -1.6500    0.0000 O   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
    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.1513    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
    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 O   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
    2.8579    0.0000    0.0000 C   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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   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
    5.2835    0.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    0.7488    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
    2.8579   -1.6500    0.0000 O   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
    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
    5.7158   -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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073   -4.2112    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 36  1  0  0  0  0
 20 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 37 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C=C(O)C2=C1OC(C(C2)OC(=O)C1(O)C=CCCC1=O)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H32O15/c38-17-11-24(44)29-26(12-17)50-34(16-5-7-20(40)23(43)10-16)32(47)31(29)30-25(45)14-21(41)18-13-27(51-36(48)37(49)8-2-1-3-28(37)46)33(52-35(18)30)15-4-6-19(39)22(42)9-15/h2,4-12,14,27,31-34,38-45,47,49H,1,3,13H2

> <INCHI_KEY>
XANGRKAWQPUDCY-UHFFFAOYSA-N

> <FORMULA>
C37H32O15

> <MOLECULAR_WEIGHT>
716.648

> <EXACT_MASS>
716.17412033

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
70.38547948788172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.049649960666667

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.05017939517866

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.624758037087682

> <JCHEM_PKA_STRONGEST_BASIC>
-5.21462082177855

> <JCHEM_POLAR_SURFACE_AREA>
264.12999999999994

> <JCHEM_REFRACTIVITY>
179.91749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.198  -2.149   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.862   0.863   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.346   3.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.873   4.937   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.389   5.204   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.379   4.025   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.852   2.577   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.842   1.398   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.534  -7.861   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32                                                            
CONECT   34   22   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   14   20                                                  
CONECT   37   34   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37                                                       
CONECT   45    3   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylic acid	Generator

Chemical Formula

C₃₇H₃₂O₁₅

Average Mass

716.6480 Da

Monoisotopic Mass

716.17412 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

Traditional Name

2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

CAS Registry Number

Not Available

SMILES

OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C=C(O)C2=C1OC(C(C2)OC(=O)C1(O)C=CCCC1=O)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C37H32O15/c38-17-11-24(44)29-26(12-17)50-34(16-5-7-20(40)23(43)10-16)32(47)31(29)30-25(45)14-21(41)18-13-27(51-36(48)37(49)8-2-1-3-28(37)46)33(52-35(18)30)15-4-6-19(39)22(42)9-15/h2,4-12,14,27,31-34,38-45,47,49H,1,3,13H2

InChI Key

XANGRKAWQPUDCY-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Aminocyclitol or derivatives
Cyclohexanol
Cyclohexylamine
Cyclitol or derivatives
Oxane
Cyclic alcohol
1,2-aminoalcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Secondary amine
Dialkyl ether
Secondary aliphatic amine
Ether
Acetal
Primary alcohol
Primary amine
Hydrocarbon derivative
Alcohol
Amine
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.17	ALOGPS
logP	4.05	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	264.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.92 m³·mol⁻¹	ChemAxon
Polarizability	70.39 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73822586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (NP0157940)

MOL for NP0157940 (2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate)

3D MOL for NP0157940 (2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate)

3D SDF for NP0157940 (2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate)

3D-SDF for NP0157940 (2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate)

PDB for NP0157940 (2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate)

3D PDB for NP0157940 (2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate)

SMILES for NP0157940 (2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate)

INCHI for NP0157940 (2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate)

Structure for NP0157940 (2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate)

3D Structure for NP0157940 (2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate)