NP-MRD: Showing NP-Card for 4''-Deoxyprenylterphenyllin (NP0007346)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:10:20 UTC

Updated at

2021-07-15 16:57:20 UTC

NP-MRD ID

NP0007346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4''-Deoxyprenylterphenyllin

Provided By

NPAtlas

Description

4''-Deoxyprenylterphenyllin belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. 4''-Deoxyprenylterphenyllin is found in Aspergillus candidus. 4''-Deoxyprenylterphenyllin was first documented in 2007 (PMID: 17917243). Based on a literature review very few articles have been published on 4''-Deoxyprenylterphenyllin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118393D          

 55 57  0  0  0  0            999 V2000
   -0.8804    2.4923    2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    1.3600    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.7211    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    1.1692    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065    0.5065   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    1.0344   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.1548   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    1.6584   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.0520   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349    1.9429    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    1.4350    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.6060   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -1.2294   -1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -2.2716   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -1.0474   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.1614   -1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -0.4000    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -0.8094    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.8275    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -2.1501    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -1.4539    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -1.8191    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.4407    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.3616   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3763    0.1987    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -0.1707   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337   -0.4680   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -0.2966    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.1193    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.2195    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    2.9907    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.2445    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.0412    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.8358   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849    1.7558   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835    2.4510   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854    2.2636    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    1.3667    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -2.9808   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   -1.8765   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -2.7623   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -2.6658   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -2.3738    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -2.9534    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -2.5618    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    0.1756   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    1.4340   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.3919    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   -1.1795   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128    0.4869   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.8929   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -1.2168   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    0.5811   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -0.2754    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.6850   -0.6646 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
 17  3  1  0  0  0  0
 29 18  1  0  0  0  0
 11  6  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  4 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.8804    2.4923    2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    1.3600    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.7211    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    1.1692    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065    0.5065   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    1.0344   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.1548   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    1.6584   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.0520   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349    1.9429    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    1.4350    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.6060   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -1.2294   -1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -2.2716   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -1.0474   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.1614   -1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -0.4000    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -0.8094    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.8275    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -2.1501    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -1.4539    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -1.8191    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.4407    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.3616   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.1987    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -0.1707   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337   -0.4680   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -0.2966    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.1193    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.2195    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    2.9907    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.2445    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.0412    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.8358   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849    1.7558   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835    2.4510   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854    2.2636    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    1.3667    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -2.9808   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   -1.8765   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -2.7623   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -2.6658   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -2.3738    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -2.9534    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -2.5618    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    0.1756   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    1.4340   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.3919    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   -1.1795   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128    0.4869   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.8929   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -1.2168   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    0.5811   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -0.2754    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.6850   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 17  3  1  0
 29 18  1  0
 11  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
M  END


  Mrv1652306242118393D          

 55 57  0  0  0  0            999 V2000
   -0.8804    2.4923    2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    1.3600    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.7211    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    1.1692    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065    0.5065   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    1.0344   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.1548   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    1.6584   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.0520   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349    1.9429    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    1.4350    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.6060   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -1.2294   -1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -2.2716   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -1.0474   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.1614   -1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -0.4000    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -0.8094    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.8275    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -2.1501    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -1.4539    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -1.8191    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.4407    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.3616   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3763    0.1987    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -0.1707   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337   -0.4680   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -0.2966    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.1193    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.2195    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    2.9907    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.2445    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.0412    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.8358   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849    1.7558   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835    2.4510   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854    2.2636    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    1.3667    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -2.9808   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   -1.8765   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -2.7623   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -2.6658   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -2.3738    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -2.9534    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -2.5618    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    0.1756   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    1.4340   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.3919    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   -1.1795   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128    0.4869   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.8929   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -1.2168   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    0.5811   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -0.2754    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.6850   -0.6646 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
 17  3  1  0  0  0  0
 29 18  1  0  0  0  0
 11  6  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  4 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C(O[H])C(OC([H])([H])[H])=C(C([H])=C1OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O4/c1-16(2)10-11-18-14-19(12-13-21(18)26)23-22(28-3)15-20(25(29-4)24(23)27)17-8-6-5-7-9-17/h5-10,12-15,26-27H,11H2,1-4H3

> <INCHI_KEY>
DIKBTXNOKQJEIK-UHFFFAOYSA-N

> <FORMULA>
C25H26O4

> <MOLECULAR_WEIGHT>
390.479

> <EXACT_MASS>
390.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.30618120889467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dimethoxy-3'-(3-methylbut-2-en-1-yl)-4-phenyl-[1,1'-biphenyl]-2,4'-diol

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
6.073790364666666

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.987294332272512

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.837297417299855

> <JCHEM_PKA_STRONGEST_BASIC>
-4.569455436310034

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
117.46140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethoxy-3'-(3-methylbut-2-en-1-yl)-4-phenyl-[1,1'-biphenyl]-2,4'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.8804    2.4923    2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    1.3600    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.7211    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    1.1692    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065    0.5065   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    1.0344   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.1548   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    1.6584   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.0520   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349    1.9429    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    1.4350    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.6060   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -1.2294   -1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -2.2716   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -1.0474   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.1614   -1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -0.4000    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -0.8094    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.8275    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -2.1501    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -1.4539    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -1.8191    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.4407    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.3616   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.1987    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -0.1707   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337   -0.4680   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -0.2966    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.1193    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.2195    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    2.9907    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.2445    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.0412    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.8358   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849    1.7558   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835    2.4510   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854    2.2636    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    1.3667    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -2.9808   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   -1.8765   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -2.7623   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -2.6658   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -2.3738    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -2.9534    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -2.5618    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    0.1756   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    1.4340   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.3919    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   -1.1795   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128    0.4869   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.8929   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -1.2168   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    0.5811   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -0.2754    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.6850   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 17  3  1  0
 29 18  1  0
 11  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.880   2.492   2.599  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.413   1.360   1.897  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.242   0.721   0.961  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516   1.169   0.705  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.307   0.506  -0.232  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.658   1.034  -0.485  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.140   1.155  -1.779  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.396   1.658  -2.034  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.190   2.052  -0.964  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.735   1.943   0.337  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.475   1.435   0.560  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.847  -0.606  -0.923  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.678  -1.229  -1.844  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.517  -2.272  -1.369  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.564  -1.047  -0.658  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.061  -2.161  -1.330  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.779  -0.400   0.262  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.594  -0.809   0.587  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.903  -1.827   1.452  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.213  -2.150   1.747  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.287  -1.454   1.176  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.589  -1.819   1.505  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.978  -0.441   0.316  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.047   0.362  -0.308  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.376   0.199   0.279  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.440  -0.171  -0.409  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.434  -0.468  -1.854  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.765  -0.297   0.309  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.671  -0.119   0.022  0.00  0.00           C+0
HETATM   30  H   UNK     0      -1.394   3.220   1.935  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.028   2.991   3.038  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.597   2.244   3.399  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.897   2.041   1.239  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.486   0.836  -2.575  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.785   1.756  -3.060  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.184   2.451  -1.183  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.385   2.264   1.140  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.162   1.367   1.594  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.859  -2.981  -0.827  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.219  -1.877  -0.598  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.078  -2.762  -2.189  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.615  -2.666  -2.019  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.073  -2.374   1.898  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.477  -2.953   2.427  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.799  -2.562   2.139  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.011   0.176  -1.402  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.692   1.434  -0.216  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.496   0.392   1.337  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.271  -1.180  -2.059  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.713   0.487  -2.383  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.510  -0.893  -2.244  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.266  -1.217  -0.037  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.384   0.581  -0.043  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.629  -0.275   1.401  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.413   0.685  -0.665  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10    6   38                                                  
CONECT   12    5   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   39   40   41                                             
CONECT   15   12   16   17                                                  
CONECT   16   15   42                                                       
CONECT   17   15   18    3                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   45                                                       
CONECT   23   21   24   29                                                  
CONECT   24   23   25   46   47                                             
CONECT   25   24   26   48                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   49   50   51                                             
CONECT   28   26   52   53   54                                             
CONECT   29   23   18   55                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

RDKit          3D

55 57  0  0  0  0  0  0  0  0999 V2000
   -0.8804    2.4923    2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    1.3600    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.7211    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    1.1692    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065    0.5065   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    1.0344   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.1548   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    1.6584   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.0520   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349    1.9429    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    1.4350    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.6060   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -1.2294   -1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -2.2716   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -1.0474   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.1614   -1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -0.4000    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -0.8094    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.8275    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -2.1501    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -1.4539    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -1.8191    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.4407    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.3616   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.1987    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -0.1707   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337   -0.4680   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -0.2966    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.1193    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.2195    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    2.9907    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.2445    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.0412    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.8358   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849    1.7558   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835    2.4510   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854    2.2636    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    1.3667    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -2.9808   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   -1.8765   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -2.7623   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -2.6658   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -2.3738    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -2.9534    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -2.5618    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    0.1756   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    1.4340   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.3919    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   -1.1795   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128    0.4869   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.8929   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -1.2168   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    0.5811   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -0.2754    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.6850   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 17  3  1  0
 29 18  1  0
 11  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₄

Average Mass

390.4790 Da

Monoisotopic Mass

390.18311 Da

IUPAC Name

3,6-dimethoxy-3'-(3-methylbut-2-en-1-yl)-4-phenyl-[1,1'-biphenyl]-2,4'-diol

Traditional Name

3,6-dimethoxy-3'-(3-methylbut-2-en-1-yl)-4-phenyl-[1,1'-biphenyl]-2,4'-diol

CAS Registry Number

Not Available

SMILES

COC1=C(C(O)=C(OC)C(=C1)C1=CC=CC=C1)C1=CC(CC=C(C)C)=C(O)C=C1

InChI Identifier

InChI=1S/C25H26O4/c1-16(2)10-11-18-14-19(12-13-21(18)26)23-22(28-3)15-20(25(29-4)24(23)27)17-8-6-5-7-9-17/h5-10,12-15,26-27H,11H2,1-4H3

InChI Key

DIKBTXNOKQJEIK-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus candidus	NPAtlas	17917243

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Biphenyl
P-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.28	ALOGPS
logP	6.07	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.46 m³·mol⁻¹	ChemAxon
Polarizability	45.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018000

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23076562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23630785

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wei H, Inada H, Hayashi A, Higashimoto K, Pruksakorn P, Kamada S, Arai M, Ishida S, Kobayashi M: Prenylterphenyllin and its dehydroxyl analogs, new cytotoxic substances from a marine-derived Fungus Aspergillus candidus IF10. J Antibiot (Tokyo). 2007 Sep;60(9):586-90. doi: 10.1038/ja.2007.75. [PubMed:17917243 ]

Showing NP-Card for 4''-Deoxyprenylterphenyllin (NP0007346)

MOL for NP0007346 (4''-Deoxyprenylterphenyllin)

3D MOL for NP0007346 (4''-Deoxyprenylterphenyllin)

3D SDF for NP0007346 (4''-Deoxyprenylterphenyllin)

3D-SDF for NP0007346 (4''-Deoxyprenylterphenyllin)

PDB for NP0007346 (4''-Deoxyprenylterphenyllin)

3D PDB for NP0007346 (4''-Deoxyprenylterphenyllin)

SMILES for NP0007346 (4''-Deoxyprenylterphenyllin)

INCHI for NP0007346 (4''-Deoxyprenylterphenyllin)

Structure for NP0007346 (4''-Deoxyprenylterphenyllin)

3D Structure for NP0007346 (4''-Deoxyprenylterphenyllin)