NP-MRD: Showing NP-Card for (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol (NP0334970)

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Record Information

Version

2.0

Created at

2024-09-10 23:18:22 UTC

Updated at

2024-09-10 23:18:22 UTC

NP-MRD ID

NP0334970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol

Description

(-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 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. Based on a literature review very few articles have been published on (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301502D          

 21 22  0  0  0  0            999 V2000
   -5.7158    4.9500    0.0000 C   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
   -5.0013    5.3625    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
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   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
   -1.4289    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
    2.1434    3.7125    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
    0.0000    4.1250    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    5.3625    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
    1.4289    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334970

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C19H22O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,18,20-21H,5,9-10,13H2/b8-4+

> <INCHI_KEY>
PXPIJNMPDAFWSF-XBXARRHUNA-N

> <FORMULA>
C19H22O2

> <MOLECULAR_WEIGHT>
282.383

> <EXACT_MASS>
282.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.76762351658056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]phenol

> <JCHEM_LOGP>
4.762946327666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.240336380081153

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.296041867439147

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6936790428379362

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
88.16819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   16                                                       
CONECT    7    3   16                                                       
CONECT    8    4   16                                                       
CONECT    9    5   18                                                       
CONECT   10   13   17                                                       
CONECT   11   14   17                                                       
CONECT   12   15   17                                                       
CONECT   13   10   18                                                       
CONECT   14   11   19                                                       
CONECT   15   12   19                                                       
CONECT   16    6    7    8                                                  
CONECT   17   10   11   12                                                  
CONECT   18    9   13   20                                                  
CONECT   19   14   15   21                                                  
CONECT   20   18                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₂

Average Mass

282.3830 Da

Monoisotopic Mass

282.16198 Da

IUPAC Name

4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]phenol

Traditional Name

4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]phenol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1/C19H22O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,18,20-21H,5,9-10,13H2/b8-4+

InChI Key

PXPIJNMPDAFWSF-XBXARRHUNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Fatty alcohol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	4.76	ChemAxon
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.17 m³·mol⁻¹	ChemAxon
Polarizability	33.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol (NP0334970)

MOL for NP0334970 ((-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol)

3D MOL for NP0334970 ((-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol)

3D SDF for NP0334970 ((-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol)

3D-SDF for NP0334970 ((-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol)

PDB for NP0334970 ((-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol)

3D PDB for NP0334970 ((-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol)

SMILES for NP0334970 ((-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol)

INCHI for NP0334970 ((-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol)

Structure for NP0334970 ((-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol)

3D Structure for NP0334970 ((-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol)