NP-MRD: Showing NP-Card for 3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate (NP0287579)

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Record Information

Version

2.0

Created at

2022-09-09 16:46:56 UTC

Updated at

2022-09-09 16:46:56 UTC

NP-MRD ID

NP0287579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate

Description

3,7-Dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. 3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate is found in Piper crassinervium. Based on a literature review very few articles have been published on 3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -3.6990    2.0998   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    1.2644   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    1.8507   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    0.0291   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728   -0.5923   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -0.9783    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -1.6031    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -2.8527    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.0189    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -1.6278    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.7227    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.0960    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -2.2559    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -0.1792    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    1.0663   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    1.9852   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    1.6142   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.5243   -1.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    0.3691   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725   -0.5339   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365    2.2811   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    1.5147   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    3.0621   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    2.9447   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742    1.3685    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629    1.7950   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -0.5357    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -1.4103   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    0.1999   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -0.0808    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -1.6929    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -3.2273   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -3.6790    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -2.6986   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.1191    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -1.8778    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -2.5388    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    1.3607   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    2.9677   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357    2.4869   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    0.0581   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773   -1.5216    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
M  END


  Mrv1652309092218462D          

 20 20  0  0  0  0            999 V2000
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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    4.5375    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
    1.4289    2.4750    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
    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
    0.7145   -1.2375    0.0000 O   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
    0.0000    0.8250    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
  2  4  2  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
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O3/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11,18H,4,6,12H2,1-3H3

> <INCHI_KEY>
ZMIOERHZBVVFLW-UHFFFAOYSA-N

> <FORMULA>
C17H22O3

> <MOLECULAR_WEIGHT>
274.36

> <EXACT_MASS>
274.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.799428676882826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate

> <JCHEM_LOGP>
4.694117822999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.496226040788617

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064637526394638

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
82.98500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  10.780   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   8.470   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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Value	Source
3,7-Dimethylocta-2,6-dien-1-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₁₇H₂₂O₃

Average Mass

274.3600 Da

Monoisotopic Mass

274.15689 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCOC(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H22O3/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11,18H,4,6,12H2,1-3H3

InChI Key

ZMIOERHZBVVFLW-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
Piper crassinervium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
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

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

162820365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate (NP0287579)

MOL for NP0287579 (3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate)

3D MOL for NP0287579 (3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate)

3D SDF for NP0287579 (3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate)

3D-SDF for NP0287579 (3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate)

PDB for NP0287579 (3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate)

3D PDB for NP0287579 (3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate)

SMILES for NP0287579 (3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate)

INCHI for NP0287579 (3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate)

Structure for NP0287579 (3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate)

3D Structure for NP0287579 (3,7-dimethylocta-2,6-dien-1-yl 4-hydroxybenzoate)