NP-MRD: Showing NP-Card for (2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol (NP0245085)

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Record Information

Version

1.0

Created at

2022-09-07 06:01:52 UTC

Updated at

2022-09-07 06:01:53 UTC

NP-MRD ID

NP0245085

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol

Description

(2S)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. (2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol is found in Vismia guianensis. Based on a literature review very few articles have been published on (2S)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208012D          

 28 30  0  0  1  0            999 V2000
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    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
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 12 17  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 20 28  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
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   -1.6502    4.3790   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    5.2406    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    3.0824    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    2.1249   -0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    1.0495   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    1.2773   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    2.4802   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    0.2180   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.4494   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.3995   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1739   -1.1946   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3794   -0.6700   -0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -2.0826   -0.3052 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5438   -2.6468    1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107   -2.3403   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3143   -4.7459    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822   -2.9670    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -3.3120    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -1.5880    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -2.1448   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -2.3577    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -3.3335   -0.0710 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 28  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 21  6  1  0
 17 12  1  0
 28 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
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 19 44  1  0
 23 45  1  6
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 28 54  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
M  END


  Mrv1652309072208012D          

 28 30  0  0  1  0            999 V2000
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
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 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C(C(=O)C2=CC=CC=C2)=C(O)C2=C1O[C@@H](C2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O5/c1-13(2)10-11-15-20(25)18(19(24)14-8-6-5-7-9-14)21(26)16-12-17(23(3,4)27)28-22(15)16/h5-10,17,25-27H,11-12H2,1-4H3/t17-/m0/s1

> <INCHI_KEY>
CPSYTNBTYGUYDI-KRWDZBQOSA-N

> <FORMULA>
C23H26O5

> <MOLECULAR_WEIGHT>
382.456

> <EXACT_MASS>
382.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.398410070055036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol

> <JCHEM_LOGP>
5.803069201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.311745190707102

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.053507740963603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106445716083501

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
109.63040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.122  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.663   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.877  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.877   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.322  -0.476   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   21                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20    6   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   23   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆O₅

Average Mass

382.4560 Da

Monoisotopic Mass

382.17802 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C(C(=O)C2=CC=CC=C2)=C(O)C2=C1O[C@@H](C2)C(C)(C)O

InChI Identifier

InChI=1S/C23H26O5/c1-13(2)10-11-15-20(25)18(19(24)14-8-6-5-7-9-14)21(26)16-12-17(23(3,4)27)28-22(15)16/h5-10,17,25-27H,11-12H2,1-4H3/t17-/m0/s1

InChI Key

CPSYTNBTYGUYDI-KRWDZBQOSA-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
Vismia guianensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Coumaran
Benzoyl
Aryl ketone
Alkyl aryl ether
Vinylogous acid
Tertiary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
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

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

553455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol (NP0245085)

MOL for NP0245085 ((2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol)

3D MOL for NP0245085 ((2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol)

3D SDF for NP0245085 ((2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol)

3D-SDF for NP0245085 ((2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol)

PDB for NP0245085 ((2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol)

3D PDB for NP0245085 ((2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol)

SMILES for NP0245085 ((2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol)

INCHI for NP0245085 ((2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol)

Structure for NP0245085 ((2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol)

3D Structure for NP0245085 ((2s)-5-benzoyl-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-4,6-diol)