NP-MRD: Showing NP-Card for 8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol (NP0248655)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 10:59:33 UTC

Updated at

2022-09-07 10:59:33 UTC

NP-MRD ID

NP0248655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol

Description

8-Benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol is found in Vismia guianensis. 8-Benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508352D          

 28 30  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  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
    0.0000    0.8250    0.0000 C   0  0  0  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    4.2868   -0.0000    0.0000 O   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
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -1.6500    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
    2.1434   -2.8875    0.0000 O   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
    0.7145   -3.7125    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 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 C   0  0  0  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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    6.1481    0.2601    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    0.2782    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.0448    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    0.5785   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.6963   -1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.4102   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.8681   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -1.9730   -1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.1291   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -0.0889   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    1.2596   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    2.3154   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    3.4671    0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    2.2431   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    2.9409    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    2.9690    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    2.2818    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    1.5866   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    1.5595   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.4782   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    2.7393   -1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026   -0.3637    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -1.6232    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -1.6458    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -1.8221   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -2.7519    0.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0933   -2.9950    1.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.5312   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    0.1121    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -0.5832    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620    1.2151    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466    0.0718    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -1.1080    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    0.6268    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406    0.7986   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    1.7495   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    0.0723   -2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -2.9088   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    3.5109    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    3.5430    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1848    2.3093    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    1.0490   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    1.0044   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    3.6034   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -0.9943    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -2.6818    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -1.1591    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -1.4328   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -1.3665   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -2.9185   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -3.7063   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -3.9385    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.1394   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -2.9557    0.3544 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  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 20  2  0
 20 21  1  0
 20  6  1  0
 28  9  1  0
 19 14  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
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  6
 27 52  1  0
 28 53  1  0
 28 54  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
M  END


  Mrv1533004241508352D          

 28 30  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  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
    0.0000    0.8250    0.0000 C   0  0  0  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    4.2868   -0.0000    0.0000 O   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
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -1.6500    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
    2.1434   -2.8875    0.0000 O   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
    0.7145   -3.7125    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 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 C   0  0  0  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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC(C)(C)C(O)C2)C(C(=O)C2=CC=CC=C2)=C1O

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

> <INCHI_KEY>
FMFKVIPIJGRQEB-UHFFFAOYSA-N

> <FORMULA>
C23H26O5

> <MOLECULAR_WEIGHT>
382.456

> <EXACT_MASS>
382.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.109053824725535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
5.153069201

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.730624639572548

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.267466435713887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3334834222300884

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
109.6304

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.195  -3.757   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -6.930   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  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15    8   17                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   17    5   27                                                  
CONECT   27   26                                                            
CONECT   28    2                                                            
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

8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C2=C(OC(C)(C)C(O)C2)C(C(=O)C2=CC=CC=C2)=C1O

InChI Identifier

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

InChI Key

FMFKVIPIJGRQEB-UHFFFAOYSA-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
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Benzoyl
Aryl ketone
Alkyl aryl ether
Vinylogous acid
Ketone
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	3.71	ALOGPS
logP	5.15	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.27	ChemAxon
pKa (Strongest Basic)	-3.3	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	109.63 m³·mol⁻¹	ChemAxon
Polarizability	42.11 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102370900

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol (NP0248655)

MOL for NP0248655 (8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol)

3D MOL for NP0248655 (8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol)

3D SDF for NP0248655 (8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol)

3D-SDF for NP0248655 (8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol)

PDB for NP0248655 (8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol)

3D PDB for NP0248655 (8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol)

SMILES for NP0248655 (8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol)

INCHI for NP0248655 (8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol)

Structure for NP0248655 (8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol)

3D Structure for NP0248655 (8-benzoyl-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-3,5,7-triol)