NP-MRD: Showing NP-Card for 4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol (NP0201876)

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Record Information

Version

2.0

Created at

2022-09-04 20:59:41 UTC

Updated at

2022-09-04 20:59:41 UTC

NP-MRD ID

NP0201876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol

Description

4-{3-Ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol is found in Cullen corylifolium. 4-{3-Ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514572D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251514572D          

 39 40  0  0  0  0            999 V2000
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   -3.2704   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493  -12.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  6  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 24  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  2  0  0  0  0
 12 38  1  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(C=C)C=CC1=CC=C(OC(C)(C)C(O)CCC(C)(C=C)C=CC2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O3/c1-9-35(7,24-11-12-28(3)4)25-21-30-15-19-32(20-16-30)39-34(5,6)33(38)23-27-36(8,10-2)26-22-29-13-17-31(37)18-14-29/h9-10,12-22,25-26,33,37-38H,1-2,11,23-24,27H2,3-8H3

> <INCHI_KEY>
HBUHJZOOZIOPLC-UHFFFAOYSA-N

> <FORMULA>
C36H48O3

> <MOLECULAR_WEIGHT>
528.777

> <EXACT_MASS>
528.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.18348630864195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
9.773927098000001

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.992130040043197

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.528186745210332

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2396488479144576

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
169.51079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.207  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.127  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.357  -9.034   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.105 -15.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.565 -18.274   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.542 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.462 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.692 -22.894   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.336 -30.030   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   10                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   28                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   15   38                                                       
CONECT   38   37   12                                                       
CONECT   39    2                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₃

Average Mass

528.7770 Da

Monoisotopic Mass

528.36035 Da

IUPAC Name

4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol

Traditional Name

4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(C=C)C=CC1=CC=C(OC(C)(C)C(O)CCC(C)(C=C)C=CC2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C36H48O3/c1-9-35(7,24-11-12-28(3)4)25-21-30-15-19-32(20-16-30)39-34(5,6)33(38)23-27-36(8,10-2)26-22-29-13-17-31(37)18-14-29/h9-10,12-22,25-26,33,37-38H,1-2,11,23-24,27H2,3-8H3

InChI Key

HBUHJZOOZIOPLC-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
Cullen corylifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Fatty alcohol
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Secondary alcohol
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	7.76	ALOGPS
logP	9.77	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	169.51 m³·mol⁻¹	ChemAxon
Polarizability	64.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

75028562

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol (NP0201876)

MOL for NP0201876 (4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol)

3D MOL for NP0201876 (4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol)

3D SDF for NP0201876 (4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol)

3D-SDF for NP0201876 (4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol)

PDB for NP0201876 (4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol)

3D PDB for NP0201876 (4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol)

SMILES for NP0201876 (4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol)

INCHI for NP0201876 (4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol)

Structure for NP0201876 (4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol)

3D Structure for NP0201876 (4-{3-ethenyl-7-[4-(3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl)phenoxy]-6-hydroxy-3,7-dimethyloct-1-en-1-yl}phenol)