NP-MRD: Showing NP-Card for 1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one (NP0284025)

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Record Information

Version

2.0

Created at

2022-09-09 11:32:49 UTC

Updated at

2022-09-09 11:32:49 UTC

NP-MRD ID

NP0284025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one

Description

Nodulisporin F belongs to the class of organic compounds known as neoflavans. These are neoflavonoids with a structure based on a 3,4-dihydro-4-aryl-2H-1-benzopyran skeleton. 1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one was first documented in 2019 (PMID: 31861107). Based on a literature review very few articles have been published on Nodulisporin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213322D          

 25 27  0  0  1  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 23  1  0  0  0  0
 12 23  1  0  0  0  0
 11 24  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    6.5686    0.0838   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508    0.7903   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.1285   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    0.5275   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    1.6684   -0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -0.1269    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -1.3806    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -2.0401    0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -2.0055    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -1.3871    1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.1358    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    0.5051    1.2367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7583   -0.4362    2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -1.5711    1.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7867   -1.5024    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -1.4725   -0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -0.2231   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    0.0164   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    1.2993   -2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    2.3720   -1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    2.1326   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    3.2519    0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    0.8584   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    0.4906    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.7241   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    0.8154   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285   -0.7503   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -0.3827   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    1.7436   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    0.9462   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -0.2955    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -1.0501   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -2.9436    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -2.9891    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -1.9354    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    1.4190    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -0.7328    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    0.2304    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -2.5822    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -1.4080    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330   -0.5804    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -2.4164    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -0.8440   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921    1.4526   -3.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    3.4022   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    3.2017    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.3889   -0.5339 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  2  0
 24 25  1  0
 24  6  1  0
 23 12  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  1
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 25 47  1  0
M  END


  Mrv1652309092213322D          

 25 27  0  0  1  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 23  1  0  0  0  0
 12 23  1  0  0  0  0
 11 24  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C1=C(O)C=CC([C@@H]2C[C@@H](C)OC3=CC=CC(O)=C23)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-3-5-14(21)19-16(23)9-8-12(20(19)24)13-10-11(2)25-17-7-4-6-15(22)18(13)17/h4,6-9,11,13,22-24H,3,5,10H2,1-2H3/t11-,13+/m1/s1

> <INCHI_KEY>
IJAFYCQHLNAYDS-YPMHNXCESA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.391

> <EXACT_MASS>
342.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.440384152989694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2,6-dihydroxy-3-[(2R,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenyl}butan-1-one

> <JCHEM_LOGP>
5.229485881

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.53224344337786

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.914610367868194

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6809367938170725

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
95.06759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,6-dihydroxy-3-[(2R,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenyl}butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   24                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17   12                                                  
CONECT   24   11    6   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₅

Average Mass

342.3910 Da

Monoisotopic Mass

342.14672 Da

IUPAC Name

1-{2,6-dihydroxy-3-[(2R,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenyl}butan-1-one

Traditional Name

1-{2,6-dihydroxy-3-[(2R,4S)-5-hydroxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenyl}butan-1-one

CAS Registry Number

Not Available

SMILES

CCCC(=O)C1=C(O)C=CC([C@@H]2C[C@@H](C)OC3=CC=CC(O)=C23)=C1O

InChI Identifier

InChI=1S/C20H22O5/c1-3-5-14(21)19-16(23)9-8-12(20(19)24)13-10-11(2)25-17-7-4-6-15(22)18(13)17/h4,6-9,11,13,22-24H,3,5,10H2,1-2H3/t11-,13+/m1/s1

InChI Key

IJAFYCQHLNAYDS-YPMHNXCESA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neoflavans. These are neoflavonoids with a structure based on a 3,4-dihydro-4-aryl-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Neoflavans

Direct Parent

Neoflavans

Alternative Parents

Substituents

Neoflavan
Alkyl-phenylketone
Butyrophenone
Chromane
Benzopyran
1-benzopyran
Phenylketone
Benzoyl
Resorcinol
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
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	5.23	ChemAxon
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.07 m³·mol⁻¹	ChemAxon
Polarizability	36.44 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	No	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

78436810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42605050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liao HX, Shao TM, Mei RQ, Huang GL, Zhou XM, Zheng CJ, Wang CY: Bioactive Secondary Metabolites from the Culture of the Mangrove-Derived Fungus Daldinia eschscholtzii HJ004. Mar Drugs. 2019 Dec 17;17(12). pii: md17120710. doi: 10.3390/md17120710. [PubMed:31861107 ]
LOTUS database [Link]

Showing NP-Card for 1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one (NP0284025)

MOL for NP0284025 (1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one)

3D MOL for NP0284025 (1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one)

3D SDF for NP0284025 (1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one)

3D-SDF for NP0284025 (1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one)

PDB for NP0284025 (1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one)

3D PDB for NP0284025 (1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one)

SMILES for NP0284025 (1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one)

INCHI for NP0284025 (1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one)

Structure for NP0284025 (1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one)

3D Structure for NP0284025 (1-{2,6-dihydroxy-3-[(2r,4s)-5-hydroxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}butan-1-one)