NP-MRD: Showing NP-Card for Benthamianone (NP0083906)

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Record Information

Version

2.0

Created at

2022-04-29 04:48:15 UTC

Updated at

2022-04-29 04:48:15 UTC

NP-MRD ID

NP0083906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Benthamianone

Description

6-Benzoyl-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-2H-1-benzopyran-5,7-diol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Benthamianone is found in Garcinia benthamiana. Based on a literature review very few articles have been published on 6-benzoyl-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-2H-1-benzopyran-5,7-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206482D          

 32 34  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   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
   -0.7145   -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
   -2.1434   -1.2375    0.0000 C   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
   -1.4289    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
    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
    4.9151   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007   -2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3185   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488   -4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -3.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -4.8862    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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 19 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 12 29  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
    8.7125   -0.3824   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479    0.8115    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5463    1.4303    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370    1.3361    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    0.6781   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9985   -0.4335   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -1.6328   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -0.0016   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.6620   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -1.2894   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -0.4853    0.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4073    0.2358    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    0.5125   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.1836   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -0.5685    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -1.2132    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -1.6007    2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -1.3783    2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -1.7658    3.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -0.7266    1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748   -0.5365    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636   -1.3171    2.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5426    0.3806    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2045    1.6496    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0690    2.4647   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3380    2.0433   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6769    0.7690   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8367   -0.0501    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -0.3386    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673    0.2882   -0.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -1.4260    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   -0.2286   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1148   -1.2458   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122   -0.6217   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285    1.4914    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284    2.4339    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4391    0.7953    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    2.2094    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -0.1865   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    1.4268   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    1.0068    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513   -0.5771    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -2.4827   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -1.9485   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464   -1.3260   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    0.8805    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    0.0508   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -1.4868   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -2.1093    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.8517   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.2104    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    1.3164    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    0.2280    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.0954   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    1.2234    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    0.5542   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.0813   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -2.1075    2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -2.2337    4.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    2.0631    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978    3.4658   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  1  0
 30 16  1  0
  1 33  1  0
  1 34  1  0
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  4 39  1  0
  5 40  1  0
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  6 43  1  0
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 13 52  1  0
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 29 65  1  0
 31 66  1  0
M  END


  Mrv1652304292206482D          

 32 34  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   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
   -0.7145   -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
   -2.1434   -1.2375    0.0000 C   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
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    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
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    6.2579   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3185   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488   -4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -3.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CCC1(C)CCC2=C(O1)C=C(O)C(C(=O)C1=CC=CC=C1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O4/c1-19(2)10-8-11-20(3)12-9-16-28(4)17-15-22-24(32-28)18-23(29)25(27(22)31)26(30)21-13-6-5-7-14-21/h5-7,10,12-14,18,29,31H,8-9,11,15-17H2,1-4H3/b20-12+

> <INCHI_KEY>
CXMHNFDEEKXHLP-UDWIEESQSA-N

> <FORMULA>
C28H34O4

> <MOLECULAR_WEIGHT>
434.576

> <EXACT_MASS>
434.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.00777144804298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-benzoyl-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-2H-1-benzopyran-5,7-diol

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
8.546788088666666

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.479013728230376

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.270963964234609

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902868978713542

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
131.55430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-benzoyl-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-1-benzopyran-5,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.175  -3.222   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.691  -2.955   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.681  -4.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.155  -5.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.198  -3.867   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.188  -5.047   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.661  -6.494   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.651  -7.674   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.168  -7.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.124  -9.121   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.195  -3.757   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    2   10   31                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27   28                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   15                                                            
CONECT   28   15   29                                                       
CONECT   29   12   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30    9   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₄

Average Mass

434.5760 Da

Monoisotopic Mass

434.24571 Da

IUPAC Name

6-benzoyl-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-2H-1-benzopyran-5,7-diol

Traditional Name

6-benzoyl-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3,4-dihydro-1-benzopyran-5,7-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CCC1(C)CCC2=C(O1)C=C(O)C(C(=O)C1=CC=CC=C1)=C2O

InChI Identifier

InChI=1S/C28H34O4/c1-19(2)10-8-11-20(3)12-9-16-28(4)17-15-22-24(32-28)18-23(29)25(27(22)31)26(30)21-13-6-5-7-14-21/h5-7,10,12-14,18,29,31H,8-9,11,15-17H2,1-4H3/b20-12+

InChI Key

CXMHNFDEEKXHLP-UDWIEESQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Garcinia benthamiana	Plant	KNApSAcK

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
1-benzopyran
Monoterpenoid
Bicyclic monoterpenoid
Benzopyran
Chromane
Aromatic monoterpenoid
Aryl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	6.5	ALOGPS
logP	8.55	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.27	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.55 m³·mol⁻¹	ChemAxon
Polarizability	51.01 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052867

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

163184249

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Benthamianone (NP0083906)

MOL for NP0083906 (Benthamianone)

3D MOL for NP0083906 (Benthamianone)

3D SDF for NP0083906 (Benthamianone)

3D-SDF for NP0083906 (Benthamianone)

PDB for NP0083906 (Benthamianone)

3D PDB for NP0083906 (Benthamianone)

SMILES for NP0083906 (Benthamianone)

INCHI for NP0083906 (Benthamianone)

Structure for NP0083906 (Benthamianone)

3D Structure for NP0083906 (Benthamianone)