NP-MRD: Showing NP-Card for 22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione (NP0230049)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 10:22:27 UTC

Updated at

2022-09-06 10:22:27 UTC

NP-MRD ID

NP0230049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione

Description

Kobophenol B belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione is found in Carex pendula and Carex pumila. Kobophenol B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171511432D          

 68 80  0  0  0  0            999 V2000
    0.2415   -3.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575   -3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -2.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -0.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -1.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -3.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809   -3.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031   -3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612   -0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    1.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7026   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323   -1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8322   -3.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -3.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   -0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8631   -0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -1.7340    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  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 17 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  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 15 34  2  0  0  0  0
 28 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 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  2  0  0  0  0
 37 43  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  2  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 53 60  1  0  0  0  0
 52 61  1  0  0  0  0
 44 61  1  0  0  0  0
 49 61  2  0  0  0  0
 51 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  2  0  0  0  0
 62 68  1  0  0  0  0
M  END

     RDKit          3D

108120  0  0  0  0  0  0  0  0999 V2000
   -1.8429    1.2520   -3.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    0.4322   -2.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    0.6161   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    0.1585   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    0.9544    0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4347    0.8834    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    2.0892    2.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    2.3707    3.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    1.4012    4.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204    1.6427    5.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    0.2064    3.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -0.1034    2.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.4774    2.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2691   -1.4255    1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.9227    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -2.6260    3.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -1.7376    2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -1.0539    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.5635    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -0.7472    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.3785   -0.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1942   -0.5582   -1.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0724   -1.5807   -2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -1.3053   -3.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -2.2081   -4.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -3.4207   -3.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   -4.3573   -3.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -3.7164   -2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -2.8006   -1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -0.7966   -2.5164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8061   -1.6848   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -2.6971   -1.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -0.9889   -0.2693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7628   -1.9709    0.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9420   -2.8010    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -4.1207    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -4.9199    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -4.4403    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073   -5.2058    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -3.1731    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -2.3668    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.2514   -0.3675 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1843    1.5295    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    2.4621    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    3.6937    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    4.6283    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    3.9744    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142    3.0585    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8568    3.3435    2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841    1.8368    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -0.6524   -0.3592 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2703   -0.2195   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -0.7350   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6438   -0.3597   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    0.5940   -2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.0242   -3.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    1.1407   -2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    0.7345   -2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -0.7477    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    2.8942    1.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    2.4543    0.4977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4862    2.9485   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506    2.6415    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798    3.1343   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8027    3.9582   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9652    4.4461   -2.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531    4.2847   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    3.7879   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    1.1068   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.5874    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    3.3139    4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    1.4132    6.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -0.4971    4.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -2.2112    2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -2.8658    4.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -2.1400    3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    0.7139   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    0.4326   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007   -0.3726   -3.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -2.0090   -4.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -5.0640   -4.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -4.6674   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -3.0648   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -1.2410   -3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -2.7517    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -4.5667   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -5.9355    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563   -6.1616    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -2.7849    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -1.4111    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.4655   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    2.3379    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    4.5116    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    4.9192    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    3.0718    3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    1.1983    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -1.6457   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.4850   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6176   -0.7717   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1516    1.8162   -2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942    1.8778   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867    1.1619   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    2.8565    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442    1.9887    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8881    2.8913    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079    5.0403   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170    4.9327   -2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    4.0449   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
 66 65  1  0
 65 64  2  0
 64 63  1  0
 63 62  2  0
 62 68  1  0
 68 67  2  0
 62 61  1  0
 61 60  1  0
 60  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 30  1  0
 30 22  1  0
 22 21  1  0
 21 20  1  0
 20 14  2  0
 14 13  1  0
 13 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 34 33  1  0
 33 31  1  6
 31 32  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 42  1  0
 42 51  1  0
 51 59  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 67 65  1  0
  5 61  1  0
 33  4  1  0
 59 18  1  0
 58 52  1  0
 50 43  1  0
 29 23  1  0
  6  7  1  0
 31 30  1  0
 13 12  1  0
 41 35  1  0
 33 21  1  0
 19 20  1  0
 66106  1  0
 64105  1  0
 63104  1  0
 68108  1  0
 67107  1  0
 61103  1  6
  8 71  1  0
 10 72  1  0
 11 73  1  0
  5 70  1  1
  3 69  1  0
 30 84  1  6
 22 78  1  6
 21 77  1  6
 13 74  1  1
 34 85  1  6
 36 86  1  0
 37 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 16 75  1  0
 17 76  1  0
 42 91  1  6
 51 97  1  6
 53 98  1  0
 54 99  1  0
 56100  1  0
 57101  1  0
 58102  1  0
 44 92  1  0
 46 93  1  0
 47 94  1  0
 49 95  1  0
 50 96  1  0
 24 79  1  0
 25 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
M  END


  Mrv1533004171511432D          

 68 80  0  0  0  0            999 V2000
    0.2415   -3.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575   -3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -2.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -0.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -1.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -3.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809   -3.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031   -3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612   -0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    1.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7026   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323   -1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8322   -3.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -3.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   -0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8631   -0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -1.7340    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  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 17 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  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 15 34  2  0  0  0  0
 28 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 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  2  0  0  0  0
 37 43  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  2  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 53 60  1  0  0  0  0
 52 61  1  0  0  0  0
 44 61  1  0  0  0  0
 49 61  2  0  0  0  0
 51 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  2  0  0  0  0
 62 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(=O)C2C(C4C5=C(C3C(C3=CC=C(O)C=C3)C14C2=O)C(O)=CC1=C5C(C(O1)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H40O12/c57-29-9-1-24(2-10-29)42-48-38(64)22-37-46-44-36(20-35(63)21-40(44)67-54(46)27-7-15-32(60)16-8-27)45-47-39(65)23-41-49(50(47)52(42)56(37,55(48)66)51(45)25-3-11-30(58)12-4-25)43(28-17-33(61)19-34(62)18-28)53(68-41)26-5-13-31(59)14-6-26/h1-23,42-43,45-46,48,51-54,57-63,65H

> <INCHI_KEY>
QENCSSQOFHZZCZ-UHFFFAOYSA-N

> <FORMULA>
C56H40O12

> <MOLECULAR_WEIGHT>
904.924

> <EXACT_MASS>
904.251976728

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
93.06906371216265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10,12,14(28),16(24),17,19(23)-heptaene-2,4-dione

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
9.388623058666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.96603302290265

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.591986233126603

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4923943309274845

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
249.96949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10,12,14(28),16(24),17,19(23)-heptaene-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       0.451  -7.066   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.227  -5.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.396  -4.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.104  -2.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.642  -2.927   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.473  -4.223   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.766  -5.591   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.349  -1.559   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.581  -0.198   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.647   0.970   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.622   2.577   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.940   3.407   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.879   5.021   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.293   2.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.352   1.097   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.914   0.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.852  -0.724   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.312  -0.734   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.550  -2.072   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.011  -2.082   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.232  -0.753   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.483  -0.956   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.994   0.586   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.534   0.595   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.932  -2.144   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.603  -2.091   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.116  -3.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.836  -4.708   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.287  -5.249   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.316  -6.935   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.010  -4.201   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.278  -2.528   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.955  -1.394   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.040   0.224   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.301  -3.519   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.080  -4.372   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.779  -4.221   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.337  -2.823   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.186  -3.485   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.546  -4.983   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.831  -6.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.316  -6.229   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.952  -5.606   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.381  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.549   0.634   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.255   2.002   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.021   3.592   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.794   2.075   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.626   0.779   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.145   0.530   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.378  -0.992   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.002  -1.684   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.754  -3.204   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.945  -4.179   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.696  -5.699   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.620  -7.179   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.256  -6.243   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.064  -5.268   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.847  -6.380   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      11.313  -3.748   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.919  -0.589   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.747  -1.698   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.043  -0.866   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.411  -1.573   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.484  -3.111   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      20.040  -3.561   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      17.188  -3.943   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.819  -3.237   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   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   45                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   17   26   32   35                                             
CONECT   26   25   27   44                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32    8   34                                                  
CONECT   34   33   10   15                                                  
CONECT   35   28   25   36                                                  
CONECT   36   35                                                            
CONECT   37   27   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
CONECT   44   26   45   61                                                  
CONECT   45   44   16   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   61                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   62                                                  
CONECT   52   51   53   61                                                  
CONECT   53   52   54   60                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   53                                                       
CONECT   61   52   44   49                                                  
CONECT   62   51   63   68                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   62                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₄₀O₁₂

Average Mass

904.9240 Da

Monoisotopic Mass

904.25198 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(=O)C2C(C4C5=C(C3C(C3=CC=C(O)C=C3)C14C2=O)C(O)=CC1=C5C(C(O1)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C56H40O12/c57-29-9-1-24(2-10-29)42-48-38(64)22-37-46-44-36(20-35(63)21-40(44)67-54(46)27-7-15-32(60)16-8-27)45-47-39(65)23-41-49(50(47)52(42)56(37,55(48)66)51(45)25-3-11-30(58)12-4-25)43(28-17-33(61)19-34(62)18-28)53(68-41)26-5-13-31(59)14-6-26/h1-23,42-43,45-46,48,51-54,57-63,65H

InChI Key

QENCSSQOFHZZCZ-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
Carex pendula	LOTUS Database	35616633
Carex pumila	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
Linear 1,7-diphenylheptane skeleton
1-aryltetralin lignan
Neolignan skeleton
Phenylnaphthalene
1-phenylcoumaran
Stilbene
Naphthofuran
Tetralin
Benzofuran
Coumaran
Resorcinol
1,3-diketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Cyclohexenone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	6.05	ALOGPS
logP	9.39	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	249.97 m³·mol⁻¹	ChemAxon
Polarizability	93.07 Å³	ChemAxon
Number of Rings	13	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

494893

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione (NP0230049)

MOL for NP0230049 (22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione)

3D MOL for NP0230049 (22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione)

3D SDF for NP0230049 (22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione)

3D-SDF for NP0230049 (22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione)

PDB for NP0230049 (22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione)

3D PDB for NP0230049 (22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione)

SMILES for NP0230049 (22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione)

INCHI for NP0230049 (22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione)

Structure for NP0230049 (22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione)

3D Structure for NP0230049 (22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.1³,²⁵.1⁷,¹⁰.0¹,⁶.0¹⁶,²⁴.0¹⁹,²³.0¹⁴,²⁸]octacosa-5,10(28),11,13,16,18,23-heptaene-2,4-dione)