NP-MRD: Showing NP-Card for 4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one (NP0155631)

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Record Information

Version

2.0

Created at

2022-09-02 12:43:52 UTC

Updated at

2022-09-02 12:43:52 UTC

NP-MRD ID

NP0155631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one

Description

4-[2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]Docosa-6,8,10,16(21),17,19-hexaen-13-one belongs to the class of organic compounds known as 3'-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 3'-position. 4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one is found in Sorocea bonplandii. 4-[2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]Docosa-6,8,10,16(21),17,19-hexaen-13-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514442D          

 49 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004191514442D          

 49 56  0  0  0  0            999 V2000
    5.6615   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338   -6.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8061   -6.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7535   -2.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -3.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -3.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -3.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   -1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -0.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -2.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1583   -2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2994   -1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756   -0.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -2.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -3.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -7.8323    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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 35 46  1  0  0  0  0
 38 47  1  0  0  0  0
 13 47  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  1  0  0  0  0
 13 48  1  0  0  0  0
  2 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C=CC(=C1O)C12OC11C3CC(C)(OC4=CC(O)=CC=C34)C(=O)C1C1=C(O)C=C(C=CC3=CC=C(O)C=C3O)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C39H34O10/c1-19(2)4-10-25-28(42)13-12-26(35(25)45)39-38(49-39)27-18-37(3,47-31-17-23(41)9-11-24(27)31)36(46)34(38)33-30(44)14-20(15-32(33)48-39)5-6-21-7-8-22(40)16-29(21)43/h4-9,11-17,27,34,40-45H,10,18H2,1-3H3

> <INCHI_KEY>
CUPIFLSTSCNJKQ-UHFFFAOYSA-N

> <FORMULA>
C39H34O10

> <MOLECULAR_WEIGHT>
662.691

> <EXACT_MASS>
662.215197295

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
71.17397567752026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
7.953404343333332

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.40039348511505

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.074433898050128

> <JCHEM_PKA_STRONGEST_BASIC>
-4.479283634978929

> <JCHEM_POLAR_SURFACE_AREA>
169.44

> <JCHEM_REFRACTIVITY>
181.61319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      10.568 -12.257   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.267 -13.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.903 -12.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.840 -10.828   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.475 -10.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.175 -10.938   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.238 -12.477   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.810 -10.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.747  -8.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.048  -7.861   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.412  -8.575   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.713  -7.751   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.984  -6.322   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.439  -6.452   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.555  -5.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.022  -5.323   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.126  -4.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.407  -4.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.043  -5.623   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.576  -5.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.213  -7.174   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.746  -7.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.642  -6.071   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.174  -6.221   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.005  -4.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.472  -4.520   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.835  -3.117   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.763  -2.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.296  -2.519   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.932  -1.117   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.192  -3.772   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.746  -3.664   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.272  -2.130   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.224  -1.002   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.872  -1.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.561  -0.202   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.177  -3.039   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.405  -4.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.040  -4.109   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.967  -5.339   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.496  -5.151   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.097  -3.733   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.625  -3.545   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.170  -2.504   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.641  -2.692   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.541  -1.458   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.778  -4.910   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.528  -6.325   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.331 -14.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   47   48                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26                                                            
CONECT   28   17   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   15   32                                                  
CONECT   32   31   33   47                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   46                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   39   46                                                  
CONECT   46   45   35                                                       
CONECT   47   38   13   32   48                                             
CONECT   48   47   13                                                       
CONECT   49    2                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₃₄O₁₀

Average Mass

662.6910 Da

Monoisotopic Mass

662.21520 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C=CC(=C1O)C12OC11C3CC(C)(OC4=CC(O)=CC=C34)C(=O)C1C1=C(O)C=C(C=CC3=CC=C(O)C=C3O)C=C1O2

InChI Identifier

InChI=1S/C39H34O10/c1-19(2)4-10-25-28(42)13-12-26(35(25)45)39-38(49-39)27-18-37(3,47-31-17-23(41)9-11-24(27)31)36(46)34(38)33-30(44)14-20(15-32(33)48-39)5-6-21-7-8-22(40)16-29(21)43/h4-9,11-17,27,34,40-45H,10,18H2,1-3H3

InChI Key

CUPIFLSTSCNJKQ-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
Sorocea bonplandii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

3'-prenylated flavans

Alternative Parents

Substituents

3-prenylated flavan
3'-prenylated flavan
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Stilbene
Benzopyran
1-benzopyran
Chromane
Resorcinol
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Ketone
Oxacycle
Organoheterocyclic compound
Oxirane
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	5.2	ALOGPS
logP	7.95	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.07	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	181.61 m³·mol⁻¹	ChemAxon
Polarizability	71.17 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one (NP0155631)

MOL for NP0155631 (4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

3D MOL for NP0155631 (4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

3D SDF for NP0155631 (4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

3D-SDF for NP0155631 (4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

PDB for NP0155631 (4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

3D PDB for NP0155631 (4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

SMILES for NP0155631 (4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

INCHI for NP0155631 (4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

Structure for NP0155631 (4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

3D Structure for NP0155631 (4-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-[2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)