NP-MRD: Showing NP-Card for 3-Hydroxy-1,5-diphenyl-1-pentanone (NP0138386)

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Record Information

Version

1.0

Created at

2022-05-31 17:57:19 UTC

Updated at

2022-05-31 17:57:19 UTC

NP-MRD ID

NP0138386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Hydroxy-1,5-diphenyl-1-pentanone

Description

3-Hydroxy-1,5-diphenyl-1-pentanone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. It was first documented in 2013 (PMID: 23462531). Based on a literature review a significant number of articles have been published on 3-Hydroxy-1,5-diphenyl-1-pentanone (PMID: 35633637) (PMID: 35633636) (PMID: 35633635) (PMID: 35633634).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.9739    1.2210    0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.1849   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.1654   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -1.2488   -0.1177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9928   -0.4174   -1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -0.9023    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -1.0245    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -0.2141    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -0.7299   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    0.0296   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    1.2863   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    1.7916    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    1.0520    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    0.3554   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.7313   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -0.5855   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.6589   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    1.7443   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    1.5995   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -1.8676    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.4933   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -2.2869   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    0.4735   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    0.0396    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -1.6798    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.8880    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -2.1069    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -1.7227   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.3535   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398    1.9017   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685    2.7958    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    1.4018    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -1.7117   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -1.4272   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    0.8482   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    2.7346   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    2.4382    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  8  1  0
 19 14  1  0
  5 23  1  0
  4 22  1  6
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
  3 20  1  0
  3 21  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END


  Mrv1652305312219572D          

 19 20  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CCC1=CC=CC=C1)CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O2/c18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2

> <INCHI_KEY>
QJUWGGININGVSC-UHFFFAOYSA-N

> <FORMULA>
C17H18O2

> <MOLECULAR_WEIGHT>
254.329

> <EXACT_MASS>
254.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.453177281056742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1,5-diphenylpentan-1-one

> <JCHEM_LOGP>
3.468128082333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.38038925215088

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.790628173783169

> <JCHEM_PKA_STRONGEST_BASIC>
-2.77226356870052

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
76.50120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1,5-diphenylpentan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈O₂

Average Mass

254.3290 Da

Monoisotopic Mass

254.13068 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

60669-64-9

SMILES

OC(CCC1=CC=CC=C1)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H18O2/c18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2

InChI Key

QJUWGGININGVSC-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Aryl alkyl ketone
Benzoyl
Benzenoid
Beta-hydroxy ketone
Monocyclic benzene moiety
Secondary alcohol
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

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

9196620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11021438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ingert N, Bombarda I, Herbette G, Faure R, Moretti C, Raharivelomanana P: Oleodaphnoic acid and coriaceol, two new natural products from the stem bark of Wikstroemia coriacea. Molecules. 2013 Mar 5;18(3):2988-96. doi: 10.3390/molecules18032988. [PubMed:23462531 ]
Obilom RE, Amanyam CT, Ogunbode AM, Mosuro OA, Ndukwu GU, Onuoha FM, Grema BA, Akangoziri MD: Prevalence and Factors Associated with Depression among Resident Doctors in Nigeria: A Multi-Center Study. West Afr J Med. 2022 May 27;39(5):521-528. [PubMed:35633637 ]
Fischer FB, Deml MJ, Mausezahl D: Legionnaires' disease - a qualitative study on Swiss physicians' approaches to the diagnosis and treatment of community-acquired pneumonia. Swiss Med Wkly. 2022 May 2;152(17-18). pii: Swiss Med Wkly. 2022;152:w30157. doi: 10.4414/smw.2022.w30157. eCollection 2022 Apr 25. [PubMed:35633636 ]
Schneider C, Reimann S, Schmid J, Bernhard J, Rabaglio M, Campbell KL, Wilhelm M, Eser P: Qualitative analysis of facilitators and barriers to centre- and home-based exercise training in breast cancer patients - a Swiss tertiary centre experience. Swiss Med Wkly. 2022 May 12;(19-20). pii: Swiss Med Wkly. 2022;152:w30155. doi: 10.4414/smw.2022.w30155. eCollection 2022 May 9. [PubMed:35633635 ]
Adumah CC, Mosanya AO, Salami OF, Apata OK, Ogundele IO, Onuoha EC: Early Experience of Laparoscopic Surgery in a Teaching Hospital in Rural Nigeria. West Afr J Med. 2022 May 27;39(5):516-520. [PubMed:35633634 ]

Showing NP-Card for 3-Hydroxy-1,5-diphenyl-1-pentanone (NP0138386)

MOL for NP0138386 (3-Hydroxy-1,5-diphenyl-1-pentanone)

3D MOL for NP0138386 (3-Hydroxy-1,5-diphenyl-1-pentanone)

3D SDF for NP0138386 (3-Hydroxy-1,5-diphenyl-1-pentanone)

3D-SDF for NP0138386 (3-Hydroxy-1,5-diphenyl-1-pentanone)

PDB for NP0138386 (3-Hydroxy-1,5-diphenyl-1-pentanone)

3D PDB for NP0138386 (3-Hydroxy-1,5-diphenyl-1-pentanone)

SMILES for NP0138386 (3-Hydroxy-1,5-diphenyl-1-pentanone)

INCHI for NP0138386 (3-Hydroxy-1,5-diphenyl-1-pentanone)

Structure for NP0138386 (3-Hydroxy-1,5-diphenyl-1-pentanone)

3D Structure for NP0138386 (3-Hydroxy-1,5-diphenyl-1-pentanone)