NP-MRD: Showing NP-Card for 4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol (NP0144028)

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Record Information

Version

2.0

Created at

2022-09-01 22:54:14 UTC

Updated at

2022-09-01 22:54:14 UTC

NP-MRD ID

NP0144028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

Description

4-(3,7-Dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol is found in Morus alba and Morus australis. 4-(3,7-Dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652308231920302D          

 28 30  0  0  0  0            999 V2000
   -4.3409   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  8  2  0  0  0  0
  7 10  1  4  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 13  2  0  0  0  0
 22 20  1  0  0  0  0
 23 14  1  0  0  0  0
 23 17  2  0  0  0  0
 24 11  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.2632    0.3840    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428    0.4727   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -0.7469   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    1.6123   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    1.8545   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    2.2651   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    1.2384    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    0.8332    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    0.7206    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -0.3221    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -1.5254    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -2.6089    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -2.4916    1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -3.7832    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -3.8935   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -5.0720   -1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8296   -1.6192    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -0.5901    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    0.6763    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    1.1903    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    2.3966    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.6421   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    1.6510   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    1.8405   -1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    0.4410   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    0.1987   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -0.8041   -0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9456    0.6282    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050    1.0834    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083   -0.6308    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720   -0.7703   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -1.6252   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -0.8040   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    2.4808    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    1.0219   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    2.7357   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    3.2293    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    2.5508   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    1.5584    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -0.1791    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    0.8045    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    1.0875   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.6239    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.1333    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -3.2626    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -4.6072    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -5.2675   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -2.9520   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    1.2616    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    3.1500    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    3.6166    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149    1.6250   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552   -0.3552   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 18  2  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 14  1  0
 14 12  2  0
 12 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 27  2  0
 27 28  1  0
 27 26  1  0
 26 24  2  0
 24 25  1  0
 24 23  1  0
 23 22  2  0
 12 11  1  0
 28 19  1  0
 22 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 17 49  1  0
 16 48  1  0
 14 47  1  0
 13 46  1  0
 20 50  1  0
 26 54  1  0
 25 53  1  0
 23 52  1  0
 22 51  1  0
M  END


  Mrv1652308231920302D          

 28 30  0  0  0  0            999 V2000
   -4.3409   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  8  2  0  0  0  0
  7 10  1  4  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 13  2  0  0  0  0
 22 20  1  0  0  0  0
 23 14  1  0  0  0  0
 23 17  2  0  0  0  0
 24 11  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCC1=C(C=C(O)C=C1O)C1=CC2=C(O1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3

> <INCHI_KEY>
KGOOVUKZICPAIZ-UHFFFAOYSA-N

> <FORMULA>
C24H26O4

> <MOLECULAR_WEIGHT>
378.468

> <EXACT_MASS>
378.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41085892569655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.177181011666668

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.226204210231074

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.561334251920735

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8715204404720347

> <JCHEM_POLAR_SURFACE_AREA>
73.83

> <JCHEM_REFRACTIVITY>
113.9009

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0      -8.103  -6.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.103  -3.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -2.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.023  -3.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.793  -5.159   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.483  -3.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.483  -1.158   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.713   0.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.333  -5.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.713  -2.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.793   5.510   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5    6                                                       
CONECT    5    4   15                                                       
CONECT    6    4   16                                                       
CONECT    7   10   16                                                       
CONECT    8    9   17                                                       
CONECT    9    8   18                                                       
CONECT   10    7   20                                                       
CONECT   11   17   24                                                       
CONECT   12   19   21                                                       
CONECT   13   19   22                                                       
CONECT   14   18   23                                                       
CONECT   15    1    2    5                                                  
CONECT   16    3    6    7                                                  
CONECT   17    8   11   23                                                  
CONECT   18    9   14   25                                                  
CONECT   19   12   13   26                                                  
CONECT   20   10   21   22                                                  
CONECT   21   12   20   24                                                  
CONECT   22   13   20   27                                                  
CONECT   23   14   17   28                                                  
CONECT   24   11   21   28                                                  
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   22                                                            
CONECT   28   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₄

Average Mass

378.4680 Da

Monoisotopic Mass

378.18311 Da

IUPAC Name

4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

Traditional Name

4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCC1=C(C=C(O)C=C1O)C1=CC2=C(O1)C=C(O)C=C2

InChI Identifier

InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3

InChI Key

KGOOVUKZICPAIZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Morus alba	LOTUS Database	35616633
Morus australis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Benzofuran
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Furan
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.79	ALOGPS
logP	6.18	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.9 m³·mol⁻¹	ChemAxon
Polarizability	43.41 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

HMDB0140629

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093167

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

158634

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol (NP0144028)

MOL for NP0144028 (4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

3D MOL for NP0144028 (4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

3D SDF for NP0144028 (4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

3D-SDF for NP0144028 (4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

PDB for NP0144028 (4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

3D PDB for NP0144028 (4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

SMILES for NP0144028 (4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

INCHI for NP0144028 (4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

Structure for NP0144028 (4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

3D Structure for NP0144028 (4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)