NP-MRD: Showing NP-Card for (2-isopropyl-5-methylphenyl)acetic acid (NP0309075)

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Record Information

Version

2.0

Created at

2022-09-11 03:23:28 UTC

Updated at

2022-09-11 03:23:28 UTC

NP-MRD ID

NP0309075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-isopropyl-5-methylphenyl)acetic acid

Description

SCHEMBL1979908 belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. (2-isopropyl-5-methylphenyl)acetic acid is found in Teucrium scorodonia. Based on a literature review very few articles have been published on SCHEMBL1979908.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.5031   -2.0465    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -1.5473    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.3667    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.8457    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.5149   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.0516   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -0.8634   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    1.3094    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    0.2900   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    1.6569   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    2.7449    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    2.4681    1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    4.0281   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -0.2344   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -1.5382   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -3.1359    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.8053    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -3.4213    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -2.5203    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -0.5965    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.7970   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -1.1089   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -0.2706   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.4760    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    2.1346   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    1.2581    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.7922   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    1.9230   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    4.1926   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    0.3904   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 14  1  0
 14  9  2  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
  9  5  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  6 20  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  4 19  1  0
  3 18  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
 14 30  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9    2                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆O₂

Average Mass

192.2580 Da

Monoisotopic Mass

192.11503 Da

IUPAC Name

2-[5-methyl-2-(propan-2-yl)phenyl]acetic acid

Traditional Name

(2-isopropyl-5-methylphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=C(C)C=C1CC(O)=O

InChI Identifier

InChI=1S/C12H16O2/c1-8(2)11-5-4-9(3)6-10(11)7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)

InChI Key

PHTCHNXMZNENAI-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
Teucrium scorodonia	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

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Phenylpropane
Cumene
Toluene
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	3.37	ChemAxon
pKa (Strongest Acidic)	4.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.6 m³·mol⁻¹	ChemAxon
Polarizability	21.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

60747836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67235673

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2-isopropyl-5-methylphenyl)acetic acid (NP0309075)

MOL for NP0309075 ((2-isopropyl-5-methylphenyl)acetic acid)

3D MOL for NP0309075 ((2-isopropyl-5-methylphenyl)acetic acid)

3D SDF for NP0309075 ((2-isopropyl-5-methylphenyl)acetic acid)

3D-SDF for NP0309075 ((2-isopropyl-5-methylphenyl)acetic acid)

PDB for NP0309075 ((2-isopropyl-5-methylphenyl)acetic acid)

3D PDB for NP0309075 ((2-isopropyl-5-methylphenyl)acetic acid)

SMILES for NP0309075 ((2-isopropyl-5-methylphenyl)acetic acid)

INCHI for NP0309075 ((2-isopropyl-5-methylphenyl)acetic acid)

Structure for NP0309075 ((2-isopropyl-5-methylphenyl)acetic acid)

3D Structure for NP0309075 ((2-isopropyl-5-methylphenyl)acetic acid)