NP-MRD: Showing NP-Card for 2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol (NP0258675)

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Record Information

Version

2.0

Created at

2022-09-08 00:14:39 UTC

Updated at

2022-09-08 00:14:39 UTC

NP-MRD ID

NP0258675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol

Description

2-Benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol is found in Hypericum patulum. Based on a literature review very few articles have been published on 2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202142D          

 27 29  0  0  0  0            999 V2000
    5.8980   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    1.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    0.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.6697    0.0000 C   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
  2  4  1  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  4 27  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.0182   -0.7449   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094    0.3384   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    1.4407    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    0.4808    0.5176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4766   -0.7025   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -0.1946    0.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0714   -1.0408    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.0643    1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -2.2468    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -2.8948    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -2.7678    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -3.6307    1.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -1.7786    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.7111   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -2.7650   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -0.4477   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    0.6283    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524    1.8711   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482    2.0743   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869    1.0297   -1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   -0.2332   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.9354    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    0.0010   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243    1.0847   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    0.8569   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    2.0913    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    1.6496    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -0.8912   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -1.6048   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026    2.3437   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355    1.6115    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6594    1.0800   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.4459    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.5840   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -1.6225    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    0.1324    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -2.9736    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -3.6825    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -4.3380    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.4367    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    2.7008    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874    3.0704   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    1.1408   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -1.0697   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    0.1647   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    1.1370   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    1.5927   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -0.1549   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    2.9760    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    2.5718   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    1.6779    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    1.9184   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    2.5322    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27  4  1  0
 22  7  1  0
 21 16  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  1 28  1  0
  1 29  1  0
  4 33  1  1
  5 34  1  0
  5 35  1  0
  6 36  1  1
  9 37  1  0
 10 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  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
 27 53  1  0
M  END


  Mrv1652309082202142D          

 27 29  0  0  0  0            999 V2000
    5.8980   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    1.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    0.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.6697    0.0000 C   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
  2  4  1  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CC(C2=C(O)C=C(O)C(C(=O)C3=CC=CC=C3)=C2O)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O4/c1-13(2)15-10-16(23(3,4)12-15)19-17(24)11-18(25)20(22(19)27)21(26)14-8-6-5-7-9-14/h5-9,11,15-16,24-25,27H,1,10,12H2,2-4H3

> <INCHI_KEY>
BJMZANGURMWXHW-UHFFFAOYSA-N

> <FORMULA>
C23H26O4

> <MOLECULAR_WEIGHT>
366.457

> <EXACT_MASS>
366.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.756993535851144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol

> <JCHEM_LOGP>
6.750350729333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.533413599419136

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.377024091452453

> <JCHEM_PKA_STRONGEST_BASIC>
-6.087539019149614

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
106.6662

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      11.010  -3.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.478  -3.961   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.852  -5.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.573  -2.715   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.033  -2.715   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.557  -1.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.092  -0.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.948  -1.805   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.268  -3.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.483  -1.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.163   0.177   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.698   0.653   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.308   1.208   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.987   2.714   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.523   3.190   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.132   3.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.812   5.251   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.956   6.282   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.421   5.806   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.741   4.299   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.596   3.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.772   0.732   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.917   1.763   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.803  -0.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.772   0.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.833   0.799   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.049  -1.250   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   13    7   23                                                  
CONECT   23   22                                                            
CONECT   24    6   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24    4                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆O₄

Average Mass

366.4570 Da

Monoisotopic Mass

366.18311 Da

IUPAC Name

2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol

Traditional Name

2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol

CAS Registry Number

Not Available

SMILES

CC(=C)C1CC(C2=C(O)C=C(O)C(C(=O)C3=CC=CC=C3)=C2O)C(C)(C)C1

InChI Identifier

InChI=1S/C23H26O4/c1-13(2)15-10-16(23(3,4)12-15)19-17(24)11-18(25)20(22(19)27)21(26)14-8-6-5-7-9-14/h5-9,11,15-16,24-25,27H,1,10,12H2,2-4H3

InChI Key

BJMZANGURMWXHW-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
Hypericum patulum	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
Diphenylmethane
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Benzenetriol
Phloroglucinol derivative
Benzoyl
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.75	ChemAxon
pKa (Strongest Acidic)	7.38	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.67 m³·mol⁻¹	ChemAxon
Polarizability	40.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162877970

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol (NP0258675)

MOL for NP0258675 (2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol)

3D MOL for NP0258675 (2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol)

3D SDF for NP0258675 (2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol)

3D-SDF for NP0258675 (2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol)

PDB for NP0258675 (2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol)

3D PDB for NP0258675 (2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol)

SMILES for NP0258675 (2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol)

INCHI for NP0258675 (2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol)

Structure for NP0258675 (2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol)

3D Structure for NP0258675 (2-benzoyl-4-[2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]benzene-1,3,5-triol)