NP-MRD: Showing NP-Card for 4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one (NP0178837)

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Record Information

Version

2.0

Created at

2022-09-03 16:54:32 UTC

Updated at

2022-09-03 16:54:32 UTC

NP-MRD ID

NP0178837

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

Description

4-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-6-one belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. 4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one is found in Sophora stenophylla. 4-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-6-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514052D          

 48 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004251514052D          

 48 54  0  0  0  0            999 V2000
    5.6424    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    5.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    0.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 16 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1CC2=C(OC1(C)C)C=C(O)C1=C2OC(CC1=O)C1=CC2=C(OC(C2C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H38O9/c1-19(2)5-8-22-13-28-34(48-39(22,3)4)18-31(45)36-30(44)17-32(47-38(28)36)26-15-27-33(16-29(26)43)46-37(20-6-9-23(40)10-7-20)35(27)21-11-24(41)14-25(42)12-21/h5-7,9-12,14-16,18,22,32,35,37,40-43,45H,8,13,17H2,1-4H3

> <INCHI_KEY>
WJMIBUBZXMRJRI-UHFFFAOYSA-N

> <FORMULA>
C39H38O9

> <MOLECULAR_WEIGHT>
650.724

> <EXACT_MASS>
650.251582804

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
69.94033120708418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
7.9972676689999975

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.020248522435345

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.583488805969948

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6026292214474305

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
180.97779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      10.533  13.623   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.866  12.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.866  11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.533  10.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.533   9.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.199   8.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.199   6.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.533   5.923   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.866   6.693   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.866   8.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.405   8.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.682   9.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.533   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.199   2.073   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.531   2.073   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.531   6.693   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.268   6.217   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.173   7.463   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.268   8.709   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.198   9.003   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.713   7.463   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.483   6.129   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.023   6.129   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.793   7.463   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.333   7.463   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.023   8.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.483   8.797   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.744   4.752   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.287   3.608   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.189   2.143   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.841   0.999   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.696   1.823   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.726   2.968   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.232   2.647   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.250   4.432   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.200  13.623   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21    7   16                                                  
CONECT   23   20   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   40                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   23   32                                                  
CONECT   32   31                                                            
CONECT   33   27   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40   26   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48    2                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₃₈O₉

Average Mass

650.7240 Da

Monoisotopic Mass

650.25158 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1CC2=C(OC1(C)C)C=C(O)C1=C2OC(CC1=O)C1=CC2=C(OC(C2C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C39H38O9/c1-19(2)5-8-22-13-28-34(48-39(22,3)4)18-31(45)36-30(44)17-32(47-38(28)36)26-15-27-33(16-29(26)43)46-37(20-6-9-23(40)10-7-20)35(27)21-11-24(41)14-25(42)12-21/h5-7,9-12,14-16,18,22,32,35,37,40-43,45H,8,13,17H2,1-4H3

InChI Key

WJMIBUBZXMRJRI-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
Sophora stenophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Alkyl aryl ethers

Alternative Parents

Substituents

Alkyl aryl ether
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.1	ALOGPS
logP	8	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	180.98 m³·mol⁻¹	ChemAxon
Polarizability	69.94 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

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

15719491

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-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one (NP0178837)

MOL for NP0178837 (4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

3D MOL for NP0178837 (4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

3D SDF for NP0178837 (4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

3D-SDF for NP0178837 (4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

PDB for NP0178837 (4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

3D PDB for NP0178837 (4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

SMILES for NP0178837 (4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

INCHI for NP0178837 (4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

Structure for NP0178837 (4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

3D Structure for NP0178837 (4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)