NP-MRD: Showing NP-Card for furanokurzin (NP0037069)

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Record Information

Version

2.0

Created at

2021-06-20 20:04:48 UTC

Updated at

2021-06-30 00:09:04 UTC

NP-MRD ID

NP0037069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

furanokurzin

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2165240, also known as furanokurzin, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. furanokurzin is found in Macaranga kurzii. furanokurzin was first documented in 2012 (Thanh, V. T. T., et al.). Based on a literature review very few articles have been published on CHEMBL2165240.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122043D          

 30 32  0  0  0  0            999 V2000
   -0.5771    0.5946    4.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.0911    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -0.0039    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -0.6742    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.6460    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.4549   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4910   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    1.2598   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.3415   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.6644   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -0.0901   -2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.1726   -2.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -1.4587    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -2.2757   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -2.7610   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -2.3014    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -1.5099    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.8447    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.4458    4.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.5850    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -1.5839   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.3933    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    1.7954    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.9349   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067    0.7290   -3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -0.6108   -3.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.7504   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -2.4801   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -3.4085   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.9287    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  0  0  0  0
 13 17  1  0  0  0  0
  5  6  2  0  0  0  0
 18 17  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 13  4  2  0  0  0  0
  8  9  1  0  0  0  0
  2 18  1  0  0  0  0
  9 10  2  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  0  0  0  0
 17 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 18 30  1  0  0  0  0
  3 20  1  0  0  0  0
 15 29  1  0  0  0  0
 14 28  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
  1 19  1  0  0  0  0
M  END

     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.5771    0.5946    4.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.0911    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -0.0039    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -0.6742    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.6460    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.4549   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4910   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    1.2598   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.3415   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.6644   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -0.0901   -2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.1726   -2.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -1.4587    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -2.2757   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -2.7610   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -2.3014    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -1.5099    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.8447    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.4458    4.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.5850    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -1.5839   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.3933    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    1.7954    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.9349   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067    0.7290   -3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -0.6108   -3.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.7504   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -2.4801   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -3.4085   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.9287    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 14 13  1  0
  3  2  2  0
  4  5  1  0
 13 17  1  0
  5  6  2  0
 18 17  2  0
  6  7  1  0
  7  8  2  0
 13  4  2  0
  8  9  1  0
  2 18  1  0
  9 10  2  0
  4  3  1  0
 10 11  1  0
 17 16  1  0
 11 12  2  0
 12  7  1  0
 16 15  1  0
  2  1  1  0
 18 30  1  0
  3 20  1  0
 15 29  1  0
 14 28  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
  1 19  1  0
M  END


  Mrv1652306202122043D          

 30 32  0  0  0  0            999 V2000
   -0.5771    0.5946    4.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.0911    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -0.0039    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -0.6742    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.6460    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.4549   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4910   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    1.2598   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.3415   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.6644   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -0.0901   -2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.1726   -2.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -1.4587    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -2.2757   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -2.7610   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -2.3014    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -1.5099    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.8447    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.4458    4.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.5850    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -1.5839   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.3933    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    1.7954    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.9349   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067    0.7290   -3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -0.6108   -3.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.7504   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -2.4801   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -3.4085   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.9287    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  0  0  0  0
 13 17  1  0  0  0  0
  5  6  2  0  0  0  0
 18 17  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 13  4  2  0  0  0  0
  8  9  1  0  0  0  0
  2 18  1  0  0  0  0
  9 10  2  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  0  0  0  0
 17 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 18 30  1  0  0  0  0
  3 20  1  0  0  0  0
 15 29  1  0  0  0  0
 14 28  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C([H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C2C([H])=C([H])OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O2/c17-14-10-13(15-8-9-18-16(15)11-14)7-6-12-4-2-1-3-5-12/h1-11,17H/b7-6+

> <INCHI_KEY>
GKQLNDWPJINYHA-VOTSOKGWSA-N

> <FORMULA>
C16H12O2

> <MOLECULAR_WEIGHT>
236.27

> <EXACT_MASS>
236.083729626

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.32818567149596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(E)-2-phenylethenyl]-1-benzofuran-6-ol

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.1686449303333335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.018700871728447

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8430001548805053

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
72.33480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-phenylethenyl]-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.5771    0.5946    4.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.0911    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -0.0039    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -0.6742    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.6460    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.4549   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4910   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    1.2598   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.3415   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.6644   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -0.0901   -2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.1726   -2.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -1.4587    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -2.2757   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -2.7610   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -2.3014    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -1.5099    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.8447    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.4458    4.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.5850    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -1.5839   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.3933    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    1.7954    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.9349   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067    0.7290   -3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -0.6108   -3.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.7504   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -2.4801   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -3.4085   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.9287    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 14 13  1  0
  3  2  2  0
  4  5  1  0
 13 17  1  0
  5  6  2  0
 18 17  2  0
  6  7  1  0
  7  8  2  0
 13  4  2  0
  8  9  1  0
  2 18  1  0
  9 10  2  0
  4  3  1  0
 10 11  1  0
 17 16  1  0
 11 12  2  0
 12  7  1  0
 16 15  1  0
  2  1  1  0
 18 30  1  0
  3 20  1  0
 15 29  1  0
 14 28  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
  1 19  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.577   0.595   4.195  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.585  -0.091   3.012  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.556  -0.004   2.217  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.629  -0.674   0.982  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.811  -0.646   0.115  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.553   0.455  -0.086  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.741   0.491  -0.950  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.843   1.260  -0.554  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.981   1.341  -1.361  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.022   0.664  -2.578  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.926  -0.090  -2.991  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.789  -0.173  -2.183  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.476  -1.459   0.579  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.810  -2.276  -0.540  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.076  -2.761  -0.310  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.556  -2.301   0.873  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.589  -1.510   1.415  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.695  -0.845   2.635  0.00  0.00           C+0
HETATM   19  H   UNK     0      -1.424   0.446   4.648  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.398   0.585   2.573  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.065  -1.584  -0.372  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.305   1.393   0.405  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.829   1.795   0.392  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.832   1.935  -1.039  0.00  0.00           H+0
HETATM   25  H   UNK     0       6.907   0.729  -3.207  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.953  -0.611  -3.944  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.938  -0.750  -2.534  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.202  -2.480  -1.408  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.742  -3.409  -0.864  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.591  -0.929   3.235  0.00  0.00           H+0
CONECT    1    2   19                                                       
CONECT    2    3   18    1                                                  
CONECT    3    2    4   20                                                  
CONECT    4    5   13    3                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11    7   27                                                  
CONECT   13   14   17    4                                                  
CONECT   14   15   13   28                                                  
CONECT   15   14   16   29                                                  
CONECT   16   17   15                                                       
CONECT   17   13   18   16                                                  
CONECT   18   17    2   30                                                  
CONECT   19    1                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22    6                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   18                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

RDKit          3D

30 32  0  0  0  0  0  0  0  0999 V2000
   -0.5771    0.5946    4.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.0911    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -0.0039    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -0.6742    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.6460    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.4549   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4910   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    1.2598   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.3415   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.6644   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -0.0901   -2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.1726   -2.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -1.4587    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -2.2757   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -2.7610   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -2.3014    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -1.5099    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.8447    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.4458    4.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.5850    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -1.5839   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.3933    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    1.7954    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.9349   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067    0.7290   -3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -0.6108   -3.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.7504   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -2.4801   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -3.4085   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.9287    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 14 13  1  0
  3  2  2  0
  4  5  1  0
 13 17  1  0
  5  6  2  0
 18 17  2  0
  6  7  1  0
  7  8  2  0
 13  4  2  0
  8  9  1  0
  2 18  1  0
  9 10  2  0
  4  3  1  0
 10 11  1  0
 17 16  1  0
 11 12  2  0
 12  7  1  0
 16 15  1  0
  2  1  1  0
 18 30  1  0
  3 20  1  0
 15 29  1  0
 14 28  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
  1 19  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Furanokurzin	MeSH

Chemical Formula

C₁₆H₁₂O₂

Average Mass

236.2700 Da

Monoisotopic Mass

236.08373 Da

IUPAC Name

4-[(E)-2-phenylethenyl]-1-benzofuran-6-ol

Traditional Name

4-[(E)-2-phenylethenyl]-1-benzofuran-6-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(\C([H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C2C([H])=C([H])OC2=C1[H]

InChI Identifier

InChI=1S/C16H12O2/c17-14-10-13(15-8-9-18-16(15)11-14)7-6-12-4-2-1-3-5-12/h1-11,17H/b7-6+

InChI Key

GKQLNDWPJINYHA-VOTSOKGWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Macaranga kurzii	JEOL database	Thanh, V. T. T., et al, J. Nat. Prod. 75, 2012 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzofuran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
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	4.46	ALOGPS
logP	4.17	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.02	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.33 m³·mol⁻¹	ChemAxon
Polarizability	26.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28640635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71453429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Thanh, V. T. T., et al. (2012). Thanh, V. T. T., et al, J. Nat. Prod. 75, 2012 (2012). J. Nat. Prod..

Showing NP-Card for furanokurzin (NP0037069)

MOL for NP0037069 (furanokurzin)

3D MOL for NP0037069 (furanokurzin)

3D SDF for NP0037069 (furanokurzin)

3D-SDF for NP0037069 (furanokurzin)

PDB for NP0037069 (furanokurzin)

3D PDB for NP0037069 (furanokurzin)

SMILES for NP0037069 (furanokurzin)

INCHI for NP0037069 (furanokurzin)

Structure for NP0037069 (furanokurzin)

3D Structure for NP0037069 (furanokurzin)