NP-MRD: Showing NP-Card for 15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione (NP0309393)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 03:57:54 UTC

Updated at

2022-09-11 03:57:55 UTC

NP-MRD ID

NP0309393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione

Description

15,23-Dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]Heptacosa-1(25),5,9(27),13,15,17(26),21,23-octaene-7,8-dione belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione is found in Hopea reticulata. 15,23-Dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]Heptacosa-1(25),5,9(27),13,15,17(26),21,23-octaene-7,8-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513142D          

 52 61  0  0  0  0            999 V2000
    8.2902   -3.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684   -2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241   -1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    2.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    2.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199   -1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6264   -3.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -2.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    4.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    2.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 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  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 27 45  1  0  0  0  0
 19 45  1  0  0  0  0
 24 45  2  0  0  0  0
 26 46  1  0  0  0  0
 46 47  2  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
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
M  END

     RDKit          3D

 80 89  0  0  0  0  0  0  0  0999 V2000
   -5.3293   -2.0376    1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703   -1.3297    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341    0.0923    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    0.8229    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    2.2081    1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    2.5610    0.2522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6568    3.8513    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    4.1835    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    5.4277    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    6.3938    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    7.6274    1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    6.0807   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    4.8503   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    1.3843    0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2002    0.2699    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -1.0231    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -1.8739    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -3.0965    0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -1.5564   -0.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2890   -1.7118    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -3.0040    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -3.4111    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -2.5715    2.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -3.0150    3.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.3210    2.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.8690    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.4228    0.5631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8746    0.7758   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.6302   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    0.9593   -2.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4313   -3.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    1.7614   -4.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    1.5725   -2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    1.2425   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.1356   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    0.6181    0.1103 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1018    0.1222    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    0.9018    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096    0.3540    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -0.9687    2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.4455    2.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -1.7383    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.1945    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   -3.6487    0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -3.0142   -0.8366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9335   -3.2510   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -4.5223   -2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -4.6839   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -3.6109   -3.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982   -3.7480   -4.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -2.3503   -3.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -2.1851   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    0.5729    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    2.5944   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    3.4664    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    5.7000    3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    7.9469    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327    6.7905   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    4.6249   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.6043    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -1.0317   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -4.3979    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -3.5026    3.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.6006    2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.1901    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    0.8369   -3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    2.7247   -4.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    1.9457   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    1.7426    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    1.9332    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    0.9647    3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -2.4184    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857   -2.7876    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -1.8250   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -3.2470   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -5.3614   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -5.6715   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200   -4.6577   -5.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -1.4851   -3.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -1.1501   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7 13  1  0
 13 12  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 17  1  0
 17 18  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 34  1  0
 34 33  2  0
 33 31  1  0
 31 32  1  0
 31 30  2  0
 30 29  1  0
 29 28  2  0
 28 27  1  0
 27 36  1  0
 36 35  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 27 26  1  0
 26 25  2  0
 25 23  1  0
 23 24  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 45  1  0
 45 44  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 12 10  1  0
 14  6  1  0
 28 34  1  0
 43 37  1  0
 20 26  1  0
 52 46  1  0
 15  4  1  0
 35 29  1  0
 44 21  1  0
 19 16  1  0
 11 57  1  0
  9 56  1  0
  8 55  1  0
 13 59  1  0
 12 58  1  0
  6 54  1  6
  3 53  1  0
 14 60  1  1
 33 68  1  0
 32 67  1  0
 30 66  1  0
 27 65  1  1
 36 69  1  6
 38 70  1  0
 39 71  1  0
 41 72  1  0
 42 73  1  0
 43 74  1  0
 25 64  1  0
 24 63  1  0
 22 62  1  0
 19 61  1  6
 45 75  1  6
 47 76  1  0
 48 77  1  0
 50 78  1  0
 51 79  1  0
 52 80  1  0
M  END


  Mrv1533004191513142D          

 52 61  0  0  0  0            999 V2000
    8.2902   -3.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684   -2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241   -1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    2.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    2.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199   -1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6264   -3.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -2.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    4.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    2.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 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  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 27 45  1  0  0  0  0
 19 45  1  0  0  0  0
 24 45  2  0  0  0  0
 26 46  1  0  0  0  0
 46 47  2  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
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(=O)C(=O)C3=C2C1C1=CC(O)=CC2=C1C(C(O2)C1=CC=C(O)C=C1)C1=CC(O)=CC2=C1C3C(O2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H28O10/c43-21-7-1-18(2-8-21)40-34-27-14-25(47)16-30-33(27)38(42(51-30)20-5-11-23(45)12-6-20)37-36-31(17-28(48)39(37)49)52-41(19-3-9-22(44)10-4-19)35(36)26-13-24(46)15-29(50-40)32(26)34/h1-17,34-35,38,40-47H

> <INCHI_KEY>
PEVCENMPFGEBKL-UHFFFAOYSA-N

> <FORMULA>
C42H28O10

> <MOLECULAR_WEIGHT>
692.676

> <EXACT_MASS>
692.168247102

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
69.77334893144216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
6.544843241666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.142460232433741

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.742847062971261

> <JCHEM_PKA_STRONGEST_BASIC>
-4.421622368833102

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
189.62909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      15.475  -6.919   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.734  -5.569   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.194  -5.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.453  -4.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.252  -2.869   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.792  -2.902   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.533  -4.252   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.511  -1.519   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.168  -0.126   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.136   0.734   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.383   2.254   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.190   3.228   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.438   4.748   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.750   2.682   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.308   4.117   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.503   1.162   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.696   0.188   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.983  -1.325   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.231  -2.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.424  -3.643   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.177  -5.163   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.369  -6.137   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.737  -5.709   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.544  -4.735   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.283  -5.198   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.405  -3.933   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.337  -2.707   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.550  -1.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.110  -1.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.917  -0.956   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.477  -1.501   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.164   0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.604   1.110   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.833   2.434   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.367   2.562   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.963   1.142   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.797   0.136   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.166   3.878   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.425   5.228   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.224   6.545   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.763   6.512   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.562   7.829   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.504   5.162   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.706   3.845   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.791  -3.215   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.866  -3.900   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.067  -5.217   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.527  -5.183   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.786  -3.833   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.247  -3.800   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.585  -2.517   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.125  -2.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   36                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17    8   19                                                  
CONECT   19   18   20   45                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28   45                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   16   37                                                  
CONECT   37   36   28   33                                                  
CONECT   38   35   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
CONECT   45   27   19   24                                                  
CONECT   46   26   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   46                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₂₈O₁₀

Average Mass

692.6760 Da

Monoisotopic Mass

692.16825 Da

IUPAC Name

15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione

Traditional Name

15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=CC(=O)C(=O)C3=C2C1C1=CC(O)=CC2=C1C(C(O2)C1=CC=C(O)C=C1)C1=CC(O)=CC2=C1C3C(O2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C42H28O10/c43-21-7-1-18(2-8-21)40-34-27-14-25(47)16-30-33(27)38(42(51-30)20-5-11-23(45)12-6-20)37-36-31(17-28(48)39(37)49)52-41(19-3-9-22(44)10-4-19)35(36)26-13-24(46)15-29(50-40)32(26)34/h1-17,34-35,38,40-47H

InChI Key

PEVCENMPFGEBKL-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
Hopea reticulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
4-prenylated 2-arybenzofuran
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Vinylogous ester
Ketone
Cyclic ketone
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.82	ALOGPS
logP	6.54	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	189.63 m³·mol⁻¹	ChemAxon
Polarizability	69.77 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione (NP0309393)

MOL for NP0309393 (15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione)

3D MOL for NP0309393 (15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione)

3D SDF for NP0309393 (15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione)

3D-SDF for NP0309393 (15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione)

PDB for NP0309393 (15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione)

3D PDB for NP0309393 (15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione)

SMILES for NP0309393 (15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione)

INCHI for NP0309393 (15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione)

Structure for NP0309393 (15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione)

3D Structure for NP0309393 (15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(24),5,9(27),13(26),14,16,21(25),22-octaene-7,8-dione)