NP-MRD: Showing NP-Card for 3',4'-Dihydrooxepino-6'-hydroxybutein (NP0054804)

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Record Information

Version

2.0

Created at

2022-04-28 01:02:22 UTC

Updated at

2022-04-28 01:02:22 UTC

NP-MRD ID

NP0054804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',4'-Dihydrooxepino-6'-hydroxybutein

Description

3',4'-Dihydrooxepino-6'-hydroxybutein belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 3',4'-dihydrooxepino-6'-hydroxybutein is considered to be a flavonoid. 3',4'-Dihydrooxepino-6'-hydroxybutein is found in Wyethia agnorhiza and Wyethia angustifolia. Based on a literature review very few articles have been published on 3',4'-dihydrooxepino-6'-hydroxybutein.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652304282203022D          

 26 28  0  0  0  0            999 V2000
   -2.9808    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  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
 15 24  1  0  0  0  0
 22 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.6695    0.0435   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    0.3089   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    0.0986   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.2071   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    0.0988    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    0.0354    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -0.0809    2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -0.1290    2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -0.2473    4.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -0.0640    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.1232    1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.2342    3.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -0.0998    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.0159    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -0.0181   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -0.1115    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864   -0.1069   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686   -0.0104   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9811   -0.0071   -1.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940    0.0831   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084    0.1835   -3.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039    0.0782   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    0.0512    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    0.1223   -0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0744    1.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626    0.7903    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586    0.3439   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -1.0480   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    0.5828   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -0.2597   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    1.1260   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -0.7034   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -0.1336    3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -0.2971    4.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.1756    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    0.0606   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -0.1897    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290   -0.1800    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7272   -0.0787   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480    0.1874   -3.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    0.1530   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.2123   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    0.5924    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    1.8701    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6 25  1  0
 25 26  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 10 23  2  0
 23 24  1  0
 26  2  1  0
 22 15  1  0
 23  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
 26 43  1  0
 26 44  1  0
  7 33  1  0
  9 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
M  END

  Mrv1652304282203022D          

 26 28  0  0  0  0            999 V2000
   -2.9808    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  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
 15 24  1  0  0  0  0
 22 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC2=C(OC1)C=C(O)C(C(=O)\C=C\C1=CC=C(O)C(O)=C1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-11-2-5-13-18(26-10-11)9-17(24)19(20(13)25)15(22)7-4-12-3-6-14(21)16(23)8-12/h2-4,6-9,21,23-25H,5,10H2,1H3/b7-4+

> <INCHI_KEY>
JNDKJNCDJCKGNJ-QPJJXVBHSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.104405482329405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(6,8-dihydroxy-3-methyl-2,5-dihydro-1-benzoxepin-7-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.784765668

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.096663014664626

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.831298208796024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9043353544639166

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
99.02

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(6,8-dihydroxy-3-methyl-2,5-dihydro-1-benzoxepin-7-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -5.564   1.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.564   0.017   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.898  -0.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.232   0.017   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.232   1.557   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.898   2.327   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.565   2.327   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -9.565  -0.753   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.231  -0.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.231  -2.293   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.897  -3.063   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.897  -4.603   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.897   0.017   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.308   0.207   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.810  -0.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.810  -2.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.308  -3.253   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.018  -1.523   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.230  -4.603   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   15                                                       
CONECT   25   22                                                            
CONECT   26   14                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₆

Average Mass

354.3580 Da

Monoisotopic Mass

354.11034 Da

IUPAC Name

(2E)-1-(6,8-dihydroxy-3-methyl-2,5-dihydro-1-benzoxepin-7-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-1-(6,8-dihydroxy-3-methyl-2,5-dihydro-1-benzoxepin-7-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC1=CCC2=C(OC1)C=C(O)C(C(=O)\C=C\C1=CC=C(O)C(O)=C1)=C2O

InChI Identifier

InChI=1S/C20H18O6/c1-11-2-5-13-18(26-10-11)9-17(24)19(20(13)25)15(22)7-4-12-3-6-14(21)16(23)8-12/h2-4,6-9,21,23-25H,5,10H2,1H3/b7-4+

InChI Key

JNDKJNCDJCKGNJ-QPJJXVBHSA-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
Wyethia agnorhiza	Plant	KNApSAcK
Wyethia angustifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Benzoxepine
Catechol
Styrene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Vinylogous acid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120270 )

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	3.39	ALOGPS
logP	4.78	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.02 m³·mol⁻¹	ChemAxon
Polarizability	37.1 Å³	ChemAxon
Number of Rings	3	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00007112

Chemspider ID

24845986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607614

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3',4'-Dihydrooxepino-6'-hydroxybutein (NP0054804)

MOL for NP0054804 (3',4'-Dihydrooxepino-6'-hydroxybutein)

3D MOL for NP0054804 (3',4'-Dihydrooxepino-6'-hydroxybutein)

3D SDF for NP0054804 (3',4'-Dihydrooxepino-6'-hydroxybutein)

3D-SDF for NP0054804 (3',4'-Dihydrooxepino-6'-hydroxybutein)

PDB for NP0054804 (3',4'-Dihydrooxepino-6'-hydroxybutein)

3D PDB for NP0054804 (3',4'-Dihydrooxepino-6'-hydroxybutein)

SMILES for NP0054804 (3',4'-Dihydrooxepino-6'-hydroxybutein)

INCHI for NP0054804 (3',4'-Dihydrooxepino-6'-hydroxybutein)

Structure for NP0054804 (3',4'-Dihydrooxepino-6'-hydroxybutein)

3D Structure for NP0054804 (3',4'-Dihydrooxepino-6'-hydroxybutein)