NP-MRD: Showing NP-Card for alpha-Zearalenol (NP0136257)

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Record Information

Version

2.0

Created at

2022-05-12 15:09:50 UTC

Updated at

2022-05-12 15:09:51 UTC

NP-MRD ID

NP0136257

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-Zearalenol

Description

Alpha-Zearalenol, also known as trans-zearalenol, belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Alpha-Zearalenol is an extremely weak basic (essentially neutral) compound (based on its pKa). Alpha-Zearalenol is a potentially toxic compound. These are organic compounds containing a lactone ring of at least twelve members. The enzymatic activity of 3beta-HSD and the abundance of p450scc protein were also reduced by these mycotoxins. The zearalenone metabolites induced loss of mitochondrial membrane potential (MMP), mitochondrial changes in Bcl-2 and Bax proteins, and cytoplasmic release of cytochrome c and apoptosis-inducing factor (AIF). Testing the zearalenone derivatives, _- and _-ZOL, which is metabolised in the liver, as an examination of excretory products indicated a predominance of the _ epimer in pig and man (A15419) Generally, alpha-zearalenol possess estrogenic potencies that are approximately 50% compared to that of E2, and their order of estrogenic potency (in both in vitro receptor competitive binding and in vivo induction of Vtg and Zr-proteins levels) is: Alpha-zearalenol > beta-zearalenol. Use of an inhibitor specific to c-Jun N-terminal kinase (JNK), p38 kinase or p53, but not pan-caspase or caspase-8, decreased the toxin-induced generation of reactive oxygen species (ROS) and also attenuated the _-ZOL- or _-ZOL-induced decrease of cell viability. The activation of p53, JNK or p38 kinase by zearalenone metabolites is the main upstream signal required for the mitochondrial alteration of Bcl-2/Bax signaling pathways and intracellular ROS generation, while MMP loss and nuclear translocation of AIF are the critical downstream events for zearalenone metabolite-mediated apoptosis in macrophages. The effects of mycotoxins on FSH receptor-dependent and receptor-independent pathways indicate that adenylate cyclase activity and/or regulatory pathways further downstream are targets of mycotoxin actions. The mechanisms by which _-ZOL or _-ZOL mediates their cytotoxic effects appear to differ according to cell type and the exposed toxins. It has also been observed that mycotoxin alpha and beta zearalenol influence the apoptosis and proliferation of cultured granulosa cells from equine ovaries. In evaluating the toxicity of _-ZOL and _-ZOL on RAW264.7 Macrophages, _-ZOL not only more strongly reduced the viability of cells than did _-ZOL, but it also induced cell death mainly by apoptosis rather than necrosis.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -0.4107    2.4513   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    2.2407    0.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7390    1.5993    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.1724    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    0.1687    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -0.9728   -0.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7841   -1.9117    0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -1.6860   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -2.0279    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -1.5438    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -1.9504    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -1.6182    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -0.7813    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -1.4681   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533   -0.8341   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -1.6036   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    0.5313   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.2569   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    2.6344   -0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.6056    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    1.5105    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    2.3731    1.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    1.5324    1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    1.5685   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    2.7145   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    3.3544   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    3.3163    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.6894    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    2.2969    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    0.8493   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    2.0895   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    0.6349    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -0.1320    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -0.5385   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -1.9771    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -2.6078   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -1.0723   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -3.1384    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -1.5854    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -0.4877   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -2.1037   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.6047    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -2.1375    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -2.5530   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -2.6078   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    1.0409   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    3.3126   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  1
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  6
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
M  END


  Mrv1652304062013052D          

 23 24  0  0  0  0            999 V2000
    5.9503   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  6  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 14 19  1  1  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

> <INCHI_KEY>
FPQFYIAXQDXNOR-QDKLYSGJSA-N

> <FORMULA>
C18H24O5

> <MOLECULAR_WEIGHT>
320.3802

> <EXACT_MASS>
320.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.46624002218701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.166664804

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.383903089096375

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.537725924169745

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2452366966016095

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
89.36759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zeranol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      11.107  -8.121   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.477  -1.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.997  -1.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.587  -2.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.327  -4.704   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.957  -6.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.628  -2.996   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.066  -1.714   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.806  -4.277   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.038  -2.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.189  -4.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.477  -6.626   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.148  -3.423   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.176  -2.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.559  -2.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.299  -5.345   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.778  -4.918   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.888  -5.986   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.656  -2.355   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.449  -1.714   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.929  -6.840   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.518  -7.480   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.367  -5.559   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   14                                                       
CONECT   10   13   15                                                       
CONECT   11   15   16                                                       
CONECT   12    1    6   23                                                  
CONECT   13    7   10   17                                                  
CONECT   14    8    9   19                                                  
CONECT   15   10   11   20                                                  
CONECT   16   11   17   21                                                  
CONECT   17   13   16   18                                                  
CONECT   18   17   22   23                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   18                                                            
CONECT   23   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
trans-Zearalenol	Kegg
a-Zearalenol	Generator
Α-zearalenol	Generator
alpha-Zearalenol, (cis)-isomer	HMDB
Zearalenol	HMDB
beta-Zearalenol	HMDB
(-)-beta-Zearalenol	MeSH
3,4,5,6,7,8,9,10-Octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one	MeSH
(3R,7R,11E)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one	MeSH
beta-trans-Zearalenol	MeSH

Chemical Formula

C₁₈H₂₄O₅

Average Mass

320.3802 Da

Monoisotopic Mass

320.16237 Da

IUPAC Name

(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

Traditional Name

zeranol

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

InChI Key

FPQFYIAXQDXNOR-QDKLYSGJSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Dihydroxybenzoic acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

macrolide (CHEBI:35065 )
Mycotoxins (C14750 )

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	3.27	ALOGPS
logP	4.17	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.37 m³·mol⁻¹	ChemAxon
Polarizability	34.47 Å³	ChemAxon
Number of Rings	2	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

HMDB0041824

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4447689

KEGG Compound ID

C14750

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alpha-Zearalenol

METLIN ID

Not Available

PubChem Compound

5284645

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for alpha-Zearalenol (NP0136257)

MOL for NP0136257 (alpha-Zearalenol)

3D MOL for NP0136257 (alpha-Zearalenol)

3D SDF for NP0136257 (alpha-Zearalenol)

3D-SDF for NP0136257 (alpha-Zearalenol)

PDB for NP0136257 (alpha-Zearalenol)

3D PDB for NP0136257 (alpha-Zearalenol)

SMILES for NP0136257 (alpha-Zearalenol)

INCHI for NP0136257 (alpha-Zearalenol)

Structure for NP0136257 (alpha-Zearalenol)

3D Structure for NP0136257 (alpha-Zearalenol)