NP-MRD: Showing NP-Card for 3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one (NP0219185)

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Record Information

Version

2.0

Created at

2022-09-05 20:06:03 UTC

Updated at

2022-09-05 20:06:03 UTC

NP-MRD ID

NP0219185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one

Description

OLEIFERINONE belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one is found in Bicuiba oleifera and Peperomia leptostachya. 3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one was first documented in 2007 (PMID: 17547458). Based on a literature review very few articles have been published on OLEIFERINONE (PMID: 22504832).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222062D          

 29 30  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 O   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   -0.8250    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
    2.8579   -0.8250    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
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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
    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 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  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  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
 11 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  2  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
 15 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
   -4.0896    1.3274    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    0.9623    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    1.3273   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    0.3345   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    0.0735   -1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.3072   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    1.0902   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.0949   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -0.1297   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    1.1276   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.9051   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    0.3945    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054    0.1996    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -0.8001    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346   -1.0019    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8643   -0.3868    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1781   -1.3399    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   -2.1269    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672   -1.9524    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.2352    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587   -0.2282    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1986   -0.0134   -1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039   -0.9762    0.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2449   -2.3290    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4739   -0.6354    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1475   -0.9536    2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -0.0332    2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822    0.5574    2.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250    1.5916   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    2.2930   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.6642   -3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385   -0.6030   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -0.7288   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -0.3706   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    1.6331   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    2.0878   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424    0.8953    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.0907   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499   -0.8521   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    0.4688   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -0.9681   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.5175   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    1.8947   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.5366   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    1.8723   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.1913   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.0697    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -0.6329    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -0.1828    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537    1.1638    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942   -0.4853   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -1.7720    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    0.5369   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    0.2360    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236   -1.4670    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4363   -2.8688    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879   -2.5689    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3538   -0.8613   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2306   -0.5867    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187   -2.8793    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6044    0.4628    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3090   -1.1909    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   -2.0085    2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3332   -0.6803    3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
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  2  1  2  0
  2  3  1  0
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  6  7  1  0
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 17 18  2  0
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 21 22  2  0
 22 23  1  0
 22 24  1  0
 20 15  1  0
 25 61  1  0
 24 60  1  6
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
  3 30  1  0
  3 31  1  0
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  4 33  1  0
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  5 35  1  0
  6 36  1  0
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  7 39  1  0
  8 40  1  0
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 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  0
M  END


  Mrv1652309052222062D          

 29 30  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 O   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   -0.8250    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
    2.8579   -0.8250    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
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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
    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 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  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  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
 11 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  2  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
 15 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0219185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CCC(=O)C(C(=O)CCCCCCCCCCCCC2=CC=CC=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c26-21(24-22(27)18-19-23(28)25(24)29)17-13-8-6-4-2-1-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,23,28-29H,1-8,10,13-14,17-19H2

> <INCHI_KEY>
FGYICEIRWNGXRX-UHFFFAOYSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.559

> <EXACT_MASS>
400.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.640903726886336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one

> <JCHEM_LOGP>
6.225823534

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.310658878953532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0165160941794937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3067423830469718

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
117.7068

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    2   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₄

Average Mass

400.5590 Da

Monoisotopic Mass

400.26136 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1CCC(=O)C(C(=O)CCCCCCCCCCCCC2=CC=CC=C2)=C1O

InChI Identifier

InChI=1S/C25H36O4/c26-21(24-22(27)18-19-23(28)25(24)29)17-13-8-6-4-2-1-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,23,28-29H,1-8,10,13-14,17-19H2

InChI Key

FGYICEIRWNGXRX-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
Bicuiba oleifera	LOTUS Database	35616633
Peperomia leptostachya	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Enol
Organic oxide
Hydrocarbon derivative
Alcohol
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	6.23	ChemAxon
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00037579

Chemspider ID

95790466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44424850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li N, Wu JL, Hasegawa T, Sakai J, Bai LM, Wang LY, Kakuta S, Furuya Y, Ogura H, Kataoka T, Tomida A, Tsuruo T, Ando M: Bioactive polyketides from Peperomia duclouxii. J Nat Prod. 2007 Jun;70(6):998-1001. doi: 10.1021/np070089n. Epub 2007 Jun 5. [PubMed:17547458 ]
Wang QW, Yu DH, Lin MG, Zhao M, Zhu WJ, Lu Q, Li GX, Wang C, Yang YF, Qin XM, Fang C, Chen HZ, Yang GH: Antiangiogenic polyketides from Peperomia dindygulensis Miq. Molecules. 2012 Apr 13;17(4):4474-83. doi: 10.3390/molecules17044474. [PubMed:22504832 ]
LOTUS database [Link]

Showing NP-Card for 3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one (NP0219185)

MOL for NP0219185 (3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one)

3D MOL for NP0219185 (3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one)

3D SDF for NP0219185 (3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one)

3D-SDF for NP0219185 (3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one)

PDB for NP0219185 (3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one)

3D PDB for NP0219185 (3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one)

SMILES for NP0219185 (3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one)

INCHI for NP0219185 (3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one)

Structure for NP0219185 (3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one)

3D Structure for NP0219185 (3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one)