NP-MRD: Showing NP-Card for Bosistoabiflavanone dimer (NP0054433)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 00:47:31 UTC

Updated at

2022-04-28 00:47:31 UTC

NP-MRD ID

NP0054433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bosistoabiflavanone dimer

Description

(2R)-6-{[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. Bosistoabiflavanone dimer is found in Bosistoa brassii. Based on a literature review very few articles have been published on (2R)-6-{[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202472D          

 48 53  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  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
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 10 29  1  0  0  0  0
  4 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  1 39  1  0  0  0  0
 39 40  2  0  0  0  0
 37 41  1  1  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
  -10.0997    0.9944   -2.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7195   -0.2607   -1.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5514   -0.4494   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1872   -1.6687   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0278   -1.8626    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314   -0.8058    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -1.0409    1.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0110   -0.5760    2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    0.8272    2.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395    1.4235    3.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    1.5203    1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    2.8268    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    3.5632    3.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    3.4537    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    2.7643    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    3.4870   -0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    1.4720   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.6722   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    0.3041   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -0.6756   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -1.4106    0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -0.9283   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -1.9506    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -3.1506    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -3.6738    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -3.1248    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -4.8896   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -0.1837   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.7868   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.0320   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    2.0014   -2.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    1.5689   -2.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    2.6254   -2.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    0.9671   -2.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    0.6498   -0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7240    0.4683   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -0.6923   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941   -0.7387   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    0.3870    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243    0.3262    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5829    1.3968    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    1.5574    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245    1.5825    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -0.4278   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    0.8407    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -0.4603    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    0.4168   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809    0.5931   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1287    1.7093   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4154    1.3756   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1224    0.9110   -2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8693   -2.5056   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262   -2.8149    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -2.1499    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1009   -0.6840    2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399   -1.2601    3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    3.3932    3.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    4.4809    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    4.4290   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -0.3163   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    1.1479   -2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -2.1324    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -2.3265    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -1.5282    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -3.6622   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -3.8275    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -3.3113    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -2.0944    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380   -4.9092   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -4.8509   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -5.8114    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    2.2102   -3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.0078   -2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    1.6387   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.5813   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -1.5636   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3632   -1.6459   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4861    1.0734    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    1.9390    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9979    2.1196    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    2.4863    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835    2.5283    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364    1.2754    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9206    1.5652   -1.2332 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  2  0
  6 47  1  0
 47 48  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 45  2  0
 45 46  1  0
 45 17  1  0
 17 18  1  0
 18 19  1  0
 19 30  2  0
 30 31  1  0
 30 29  1  0
 29 28  2  0
 28 44  1  0
 44 35  1  0
 35 34  1  0
 34 32  1  0
 32 33  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 28 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22 20  2  0
 20 21  1  0
 17 15  2  0
 15 16  1  0
 15 14  1  0
 14 12  2  0
 12 13  1  0
 48  3  1  0
 46  7  1  0
 20 19  1  0
 12 11  1  0
 32 29  1  0
 43 36  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  0
 47 83  1  0
 48 84  1  0
  7 54  1  1
  8 55  1  0
  8 56  1  0
 18 60  1  0
 18 61  1  0
 31 72  1  0
 35 75  1  1
 34 73  1  0
 34 74  1  0
 37 76  1  0
 38 77  1  0
 41 78  1  0
 41 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 21 62  1  0
 16 59  1  0
 14 58  1  0
 13 57  1  0
M  END


  Mrv1652304282202472D          

 48 53  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  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
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 10 29  1  0  0  0  0
  4 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  1 39  1  0  0  0  0
 39 40  2  0  0  0  0
 37 41  1  1  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C(CC1=C(O)C3=C(O[C@H](CC3=O)C3=CC=C(OC)C=C3)C(CC=C(C)C)=C1O)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C38H36O10/c1-19(2)5-14-24-35(43)26(36(44)34-30(42)18-32(47-37(24)34)21-8-12-23(46-4)13-9-21)15-25-27(39)16-28(40)33-29(41)17-31(48-38(25)33)20-6-10-22(45-3)11-7-20/h5-13,16,31-32,39-40,43-44H,14-15,17-18H2,1-4H3/t31-,32+/m0/s1

> <INCHI_KEY>
PSKRYCYFFGLSST-AJQTZOPKSA-N

> <FORMULA>
C38H36O10

> <MOLECULAR_WEIGHT>
652.696

> <EXACT_MASS>
652.230847359

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
67.65485979545204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-6-{[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
7.809119422999997

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.932225832996102

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.528911588162134

> <JCHEM_PKA_STRONGEST_BASIC>
-4.523875956290427

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
179.4662

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-{[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.573   0.294   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
CONECT    1    2    6   39                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26                                                            
CONECT   28   12                                                            
CONECT   29   10                                                            
CONECT   30    4                                                            
CONECT   31    3   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38    1   40                                                  
CONECT   40   39                                                            
CONECT   41   37   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   44   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₆O₁₀

Average Mass

652.6960 Da

Monoisotopic Mass

652.23085 Da

IUPAC Name

(2R)-6-{[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2R)-6-{[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C(CC1=C(O)C3=C(O[C@H](CC3=O)C3=CC=C(OC)C=C3)C(CC=C(C)C)=C1O)=C(O)C=C2O

InChI Identifier

InChI=1S/C38H36O10/c1-19(2)5-14-24-35(43)26(36(44)34-30(42)18-32(47-37(24)34)21-8-12-23(46-4)13-9-21)15-25-27(39)16-28(40)33-29(41)17-31(48-38(25)33)20-6-10-22(45-3)11-7-20/h5-13,16,31-32,39-40,43-44H,14-15,17-18H2,1-4H3/t31-,32+/m0/s1

InChI Key

PSKRYCYFFGLSST-AJQTZOPKSA-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
Bosistoa brassii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavanones

Alternative Parents

Substituents

8-prenylated flavanone
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.24	ALOGPS
logP	7.81	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179.47 m³·mol⁻¹	ChemAxon
Polarizability	67.65 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163073787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bosistoabiflavanone dimer (NP0054433)

MOL for NP0054433 (Bosistoabiflavanone dimer)

3D MOL for NP0054433 (Bosistoabiflavanone dimer)

3D SDF for NP0054433 (Bosistoabiflavanone dimer)

3D-SDF for NP0054433 (Bosistoabiflavanone dimer)

PDB for NP0054433 (Bosistoabiflavanone dimer)

3D PDB for NP0054433 (Bosistoabiflavanone dimer)

SMILES for NP0054433 (Bosistoabiflavanone dimer)

INCHI for NP0054433 (Bosistoabiflavanone dimer)

Structure for NP0054433 (Bosistoabiflavanone dimer)

3D Structure for NP0054433 (Bosistoabiflavanone dimer)