NP-MRD: Showing NP-Card for (7-phenylhepta-1,3,5-trien-1-yl)benzene (NP0322064)

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Record Information

Version

2.0

Created at

2022-09-12 00:37:31 UTC

Updated at

2022-09-12 00:37:31 UTC

NP-MRD ID

NP0322064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7-phenylhepta-1,3,5-trien-1-yl)benzene

Description

(7-Phenylhepta-1,3,5-trien-1-yl)benzene belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. (7-phenylhepta-1,3,5-trien-1-yl)benzene is found in Curcuma comosa. The two aromatic rings are linked only by the heptane chain (7-phenylhepta-1,3,5-trien-1-yl)benzene is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.4226    0.5035   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.6156   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.0469   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    0.0082   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    0.7097   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.1827   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    0.8178   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328    1.9787   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    2.4973   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.8787   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -0.2828   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.4013   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.2704    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -0.8171    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -1.2126    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223   -2.2055    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819   -2.7901    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -2.3834    3.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256   -1.3758    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.0741    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    1.2079    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.7079   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.6180   -2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -0.7595   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    0.3663   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1809    2.4339   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    3.4302    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    2.3897   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -0.8288   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -1.0349   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    0.9341    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    0.8277    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -0.7584    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6591   -2.5437    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -3.5857    3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -2.8420    3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -1.0799    2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  2  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10  5  1  0
 19 14  1  0
 13 31  1  0
 13 32  1  0
 12 30  1  0
 11 29  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END


  Mrv1533004161502232D          

 19 20  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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    4.5375    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
    6.4302    4.5375    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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  1 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>
NP0322064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(C=CC=CC=CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18/c1(2-6-12-18-14-8-4-9-15-18)3-7-13-19-16-10-5-11-17-19/h1-12,14-17H,13H2

> <INCHI_KEY>
ALZIGHRHGDHKPD-UHFFFAOYSA-N

> <FORMULA>
C19H18

> <MOLECULAR_WEIGHT>
246.353

> <EXACT_MASS>
246.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.3354309395707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7-phenylhepta-1,3,5-trien-1-yl)benzene

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
5.729386862999999

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
86.75100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7-phenylhepta-1,3,5-trien-1-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    1   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

C₁₉H₁₈

Average Mass

246.3530 Da

Monoisotopic Mass

246.14085 Da

IUPAC Name

(7-phenylhepta-1,3,5-trien-1-yl)benzene

Traditional Name

(7-phenylhepta-1,3,5-trien-1-yl)benzene

CAS Registry Number

Not Available

SMILES

C(C=CC=CC=CC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H18/c1(2-6-12-18-14-8-4-9-15-18)3-7-13-19-16-10-5-11-17-19/h1-12,14-17H,13H2

InChI Key

ALZIGHRHGDHKPD-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
Curcuma comosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Styrene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
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	5.95	ALOGPS
logP	5.73	ChemAxon
logS	-6.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.75 m³·mol⁻¹	ChemAxon
Polarizability	30.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

53397073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7-phenylhepta-1,3,5-trien-1-yl)benzene (NP0322064)

MOL for NP0322064 ((7-phenylhepta-1,3,5-trien-1-yl)benzene)

3D MOL for NP0322064 ((7-phenylhepta-1,3,5-trien-1-yl)benzene)

3D SDF for NP0322064 ((7-phenylhepta-1,3,5-trien-1-yl)benzene)

3D-SDF for NP0322064 ((7-phenylhepta-1,3,5-trien-1-yl)benzene)

PDB for NP0322064 ((7-phenylhepta-1,3,5-trien-1-yl)benzene)

3D PDB for NP0322064 ((7-phenylhepta-1,3,5-trien-1-yl)benzene)

SMILES for NP0322064 ((7-phenylhepta-1,3,5-trien-1-yl)benzene)

INCHI for NP0322064 ((7-phenylhepta-1,3,5-trien-1-yl)benzene)

Structure for NP0322064 ((7-phenylhepta-1,3,5-trien-1-yl)benzene)

3D Structure for NP0322064 ((7-phenylhepta-1,3,5-trien-1-yl)benzene)