NP-MRD: Showing NP-Card for 6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran (NP0062775)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 07:20:44 UTC

Updated at

2022-04-28 07:20:44 UTC

NP-MRD ID

NP0062775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran

Description

CHEMBL3797932 belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran is found in Morus australis . Based on a literature review very few articles have been published on CHEMBL3797932.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209202D          

 34 36  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 18 20  1  0  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
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
   -6.9982   -0.9117   -2.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793   -0.7583   -1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    0.1261   -2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185    0.9805   -3.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    1.8961   -3.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    2.7549   -4.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    1.8841   -2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    1.0491   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    1.1912   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    2.4445    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    2.2370    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    3.1293    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    2.6647    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    1.2833    2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    0.9502    3.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.3921    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -1.0018    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -1.3290    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -1.1809   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -1.6085   -1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040   -0.5746    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.4173    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063   -0.4932    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   -0.1209    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    0.7882    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050   -0.5800   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    0.8608    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    0.3283    0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.1682   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -0.7286   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.9529    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460   -1.1396    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832   -2.0617    2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141   -0.6453    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9442   -1.8104   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083    0.0069   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8837   -1.0313   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034    0.9623   -3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    3.6575   -4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    2.5805   -2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    3.4129   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    4.1972    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    3.3460    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    0.0032    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -1.3763    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -1.6111    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -1.7515   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -2.0519   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.7804   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -2.4246   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    0.2511   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0200    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -2.2004    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -1.7661   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -0.1396    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185    0.7770    2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7004    0.6367    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    1.8436    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241   -0.0087   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -1.6546   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210   -0.4594   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -0.3317    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -1.7272   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.0942    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800   -3.0345    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -2.0368    2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7452   -1.6500    3.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9318   -1.2807    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0526   -0.5838    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3055    0.3602    0.5851 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 16 27  2  0
 27 28  1  0
  8 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 29  3  1  0
 28  9  1  0
 27 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
M  END


  Mrv1652304282209202D          

 34 36  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 18 20  1  0  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
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC(C2=CC3=CC=C(O)C(C\C=C(\C)CCC=C(C)C)=C3O2)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O4/c1-19(2)8-7-9-21(5)11-14-25-27(32)15-12-22-16-29(34-30(22)25)26-17-23(31)18-28(33-6)24(26)13-10-20(3)4/h8,10-12,15-18,31-32H,7,9,13-14H2,1-6H3/b21-11-

> <INCHI_KEY>
ALGFXATVXBZEBW-NHDPSOOVSA-N

> <FORMULA>
C30H36O4

> <MOLECULAR_WEIGHT>
460.614

> <EXACT_MASS>
460.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.336270573043365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-[5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-1-benzofuran-6-ol

> <ALOGPS_LOGP>
7.37

> <JCHEM_LOGP>
8.051642067

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.119326307642945

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.338270167272047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8745682773298706

> <JCHEM_POLAR_SURFACE_AREA>
62.83000000000001

> <JCHEM_REFRACTIVITY>
142.62600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-[5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-1-benzofuran-6-ol

> <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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  11.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  12.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.257  13.623   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924  13.623   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.400   5.510   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.400   0.175   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.940   0.175   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.320   0.175   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.220   0.175   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.990  -1.158   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.530  -1.158   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.220  -2.492   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
CONECT    1    2    6   34                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18    4                                                       
CONECT   20   18   21   25                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27                                                            
CONECT   29   21   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    1                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₄

Average Mass

460.6140 Da

Monoisotopic Mass

460.26136 Da

IUPAC Name

7-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-[5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-1-benzofuran-6-ol

Traditional Name

7-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-[5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-1-benzofuran-6-ol

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC(C2=CC3=CC=C(O)C(C\C=C(\C)CCC=C(C)C)=C3O2)=C1CC=C(C)C

InChI Identifier

InChI=1S/C30H36O4/c1-19(2)8-7-9-21(5)11-14-25-27(32)15-12-22-16-29(34-30(22)25)26-17-23(31)18-28(33-6)24(26)13-10-20(3)4/h8,10-12,15-18,31-32H,7,9,13-14H2,1-6H3/b21-11-

InChI Key

ALGFXATVXBZEBW-NHDPSOOVSA-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
Morus australis	Plant	KNApSAcK

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
7-prenylated 2-arybenzofuran
2-phenylbenzofuran
Phenylbenzofuran
Aromatic monoterpenoid
Bicyclic monoterpenoid
Methoxyphenol
Monoterpenoid
Benzofuran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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	7.37	ALOGPS
logP	8.05	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.63 m³·mol⁻¹	ChemAxon
Polarizability	54.34 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00019453

Chemspider ID

58876103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127046373

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran (NP0062775)

MOL for NP0062775 (6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran)

3D MOL for NP0062775 (6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran)

3D SDF for NP0062775 (6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran)

3D-SDF for NP0062775 (6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran)

PDB for NP0062775 (6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran)

3D PDB for NP0062775 (6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran)

SMILES for NP0062775 (6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran)

INCHI for NP0062775 (6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran)

Structure for NP0062775 (6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran)

3D Structure for NP0062775 (6,5'-Dihydroxy-3'-methoxy-7-[(2E)-3,7-dimetyl-2,6-octadienyl]-2'-prenyl-2-arylbezofuran)