NP-MRD: Showing NP-Card for Neosilyhermin A (NP0045844)

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Record Information

Version

2.0

Created at

2022-03-17 19:44:09 UTC

Updated at

2022-03-17 19:44:09 UTC

NP-MRD ID

NP0045844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neosilyhermin A

Description

Neosilyhermin A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Neosilyhermin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Neosilyhermin A has been detected, but not quantified in, coffee and coffee products and green vegetables. Neosilyhermin A is found in Silybum marianum . This could make neosilyhermin a a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309462D          

 34 38  0  0  0  0            999 V2000
   -6.0718   -0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    0.5396    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
   -0.7878   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -1.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468   -0.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  2  0  0  0  0
 21  8  2  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 25 22  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32  1  1  0  0  0  0
 32 20  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  1  0  0  0  0
M  END


  Mrv0541 05061309462D          

 34 38  0  0  0  0            999 V2000
   -6.0718   -0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    0.5396    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
   -0.7878   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -1.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468   -0.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  2  0  0  0  0
 21  8  2  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 25 22  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32  1  1  0  0  0  0
 32 20  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3

> <INCHI_KEY>
ODFCTVKAFKIYJI-UHFFFAOYSA-N

> <FORMULA>
C25H22O9

> <MOLECULAR_WEIGHT>
466.4368

> <EXACT_MASS>
466.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.087307231418606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.0101798276666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.553361863822639

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.91241326668599

> <JCHEM_PKA_STRONGEST_BASIC>
-2.724505290567195

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
120.09099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -11.334  -1.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.484   2.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.137   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.024   2.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.137   1.777   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.484  -0.326   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.137  -7.463   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.804  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.745  -1.703   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.714   1.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.471  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.269  -0.239   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.794   1.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.471   2.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.471  -6.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.804  -4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.471  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.024  -0.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.804   0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.471  -5.153   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.174   1.007   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.804   1.777   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.251  -2.023   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.530  -7.463   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -11.334   1.007   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.471   4.087   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.804  -7.463   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.138  -5.153   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.794  -1.660   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.137  -2.843   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.269   2.253   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    4   11                                                       
CONECT    3    5   13                                                       
CONECT    4    2   15                                                       
CONECT    5    3   16                                                       
CONECT    6   11   20                                                       
CONECT    7   12   17                                                       
CONECT    8   12   21                                                       
CONECT    9   18   19                                                       
CONECT   10   14   26                                                       
CONECT   11    2    6   24                                                  
CONECT   12    7    8   27                                                  
CONECT   13    3   19   22                                                  
CONECT   14   10   22   24                                                  
CONECT   15    4   20   28                                                  
CONECT   16    5   25   29                                                  
CONECT   17    7   23   30                                                  
CONECT   18    9   23   31                                                  
CONECT   19    9   13   33                                                  
CONECT   20    6   15   32                                                  
CONECT   21    8   23   33                                                  
CONECT   22   13   14   25                                                  
CONECT   23   17   18   21                                                  
CONECT   24   11   14   34                                                  
CONECT   25   16   22   34                                                  
CONECT   26   10                                                            
CONECT   27   12                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32    1   20                                                       
CONECT   33   19   21                                                       
CONECT   34   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₂O₉

Average Mass

466.4368 Da

Monoisotopic Mass

466.12638 Da

IUPAC Name

5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

96291-04-2

SMILES

COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO

InChI Identifier

InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3

InChI Key

ODFCTVKAFKIYJI-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coffea arabica L.	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephora	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Silybum marianum	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Flavonolignan
Furanoflavonoid or dihydroflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Chromone
Benzopyran
Chromane
1-benzopyran
Methoxyphenol
Coumaran
Phenol ether
Phenoxy compound
Anisole
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
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	2.95	ALOGPS
logP	3.01	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-2.7	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	4	ChemAxon
Refractivity	120.09 m³·mol⁻¹	ChemAxon
Polarizability	46.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030106

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001905

KNApSAcK ID

C00008378

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

74819401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Neosilyhermin A (NP0045844)

MOL for NP0045844 (Neosilyhermin A)

3D MOL for NP0045844 (Neosilyhermin A)

3D SDF for NP0045844 (Neosilyhermin A)

3D-SDF for NP0045844 (Neosilyhermin A)

PDB for NP0045844 (Neosilyhermin A)

3D PDB for NP0045844 (Neosilyhermin A)

SMILES for NP0045844 (Neosilyhermin A)

INCHI for NP0045844 (Neosilyhermin A)

Structure for NP0045844 (Neosilyhermin A)

3D Structure for NP0045844 (Neosilyhermin A)