NP-MRD: Showing NP-Card for (2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one (NP0293086)

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Record Information

Version

2.0

Created at

2022-09-10 00:55:00 UTC

Updated at

2022-09-10 00:55:01 UTC

NP-MRD ID

NP0293086

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one

Description

CHEMBL1927889 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. (2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one is found in Millettia erythrocalyx. Based on a literature review very few articles have been published on CHEMBL1927889.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202552D          

 26 28  0  0  0  0            999 V2000
   10.4970   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  7 26  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    6.2698   -0.8236    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800   -0.1439   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2389   -0.0110   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    0.3489   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    0.2151   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577    1.4913   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.6087   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.4776   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    0.5973   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.7805   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    1.9060    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    3.1674    0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    1.0050    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -0.2837    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -1.0335    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -2.4165    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997   -3.1583    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132   -2.5358    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450   -1.1634    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722   -0.4317    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7252   -1.9193    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8175   -2.9963    1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    2.9388   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    4.1850   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    2.8158   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -0.1266    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -1.6823    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925   -1.1856    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    1.0743   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8367   -0.4551    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913   -0.5155   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280    0.8402   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -0.2872   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -0.4104   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -0.4758   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -0.3491   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075    1.5095    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.8708    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -2.9045    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460   -4.2324    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791    0.6268    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2979   -1.9528    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4163   -1.8743    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    4.7372   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    3.7141   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
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 13 14  2  0
 14 15  1  0
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 16 17  1  0
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 18 23  1  0
 23 22  1  0
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 21 19  1  0
 19 20  2  0
 10 24  1  0
 24 25  1  0
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 26  7  1  0
 20 15  1  0
 19 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 22 43  1  0
 22 44  1  0
 20 42  1  0
 25 45  1  0
 26 46  1  0
M  END


  Mrv1652309102202552D          

 26 28  0  0  0  0            999 V2000
   10.4970   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  7 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293086

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC1=CC=C(C(=O)\C=C\C2=CC=C3OCOC3=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-14(2)9-10-24-16-5-6-17(19(23)12-16)18(22)7-3-15-4-8-20-21(11-15)26-13-25-20/h3-9,11-12,23H,10,13H2,1-2H3/b7-3+

> <INCHI_KEY>
VTDOBQWZVFBVGQ-XVNBXDOJSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.386

> <EXACT_MASS>
352.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.66345303602449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one

> <JCHEM_LOGP>
5.063568279000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.42198396385225

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.094309046971657

> <JCHEM_PKA_STRONGEST_BASIC>
-4.505354214430452

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
100.20620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      19.594  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.261  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.927  -1.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.261   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.927   2.073   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.593   1.303   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.260   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.926   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.926   5.923   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   10   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    7                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

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Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₅

Average Mass

352.3860 Da

Monoisotopic Mass

352.13107 Da

IUPAC Name

(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one

Traditional Name

(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCOC1=CC=C(C(=O)\C=C\C2=CC=C3OCOC3=C2)C(O)=C1

InChI Identifier

InChI=1S/C21H20O5/c1-14(2)9-10-24-16-5-6-17(19(23)12-16)18(22)7-3-15-4-8-20-21(11-15)26-13-25-20/h3-9,11-12,23H,10,13H2,1-2H3/b7-3+

InChI Key

VTDOBQWZVFBVGQ-XVNBXDOJSA-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
Millettia erythrocalyx	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
Benzodioxole
Phenoxy compound
Benzoyl
Phenol ether
Styrene
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Oxacycle
Acetal
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
Organooxygen compound
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	5.06	ChemAxon
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.21 m³·mol⁻¹	ChemAxon
Polarizability	38.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

28430964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14929337

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one (NP0293086)

MOL for NP0293086 ((2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one)

3D MOL for NP0293086 ((2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one)

3D SDF for NP0293086 ((2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one)

3D-SDF for NP0293086 ((2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one)

PDB for NP0293086 ((2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one)

3D PDB for NP0293086 ((2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one)

SMILES for NP0293086 ((2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one)

INCHI for NP0293086 ((2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one)

Structure for NP0293086 ((2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one)

3D Structure for NP0293086 ((2e)-3-(2h-1,3-benzodioxol-5-yl)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one)