NP-MRD: Showing NP-Card for 3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid (NP0254950)

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Record Information

Version

2.0

Created at

2022-09-07 19:16:28 UTC

Updated at

2022-09-07 19:16:28 UTC

NP-MRD ID

NP0254950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

Description

3,4,5-Triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3,4,5-Triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533005011513582D          

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M  END

     RDKit          3D

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M  END


  Mrv1533005011513582D          

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M  END
> <DATABASE_ID>
NP0254950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C2C(C(C)C1=O)C(C)=CC(CC)(C=C(CC)C=CC1=CC=CC=C1)C2(CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O3/c1-7-22(16-17-23-14-12-11-13-15-23)19-29(9-3)18-20(5)25-21(6)27(31)24(8-2)26(25)30(29,10-4)28(32)33/h11-19,21,24-26H,7-10H2,1-6H3,(H,32,33)

> <INCHI_KEY>
PCVBTWPATLPBJL-UHFFFAOYSA-N

> <FORMULA>
C30H40O3

> <MOLECULAR_WEIGHT>
448.647

> <EXACT_MASS>
448.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.14538745745947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
7.668883674

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7002725937211425

> <JCHEM_PKA_STRONGEST_BASIC>
-7.487425495758371

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
137.87380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.381  -1.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.907  -0.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.391  -3.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.907  -3.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.897  -2.608   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.414  -2.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.434  -5.234   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.951  -5.502   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.477  -6.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.994  -7.216   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.521  -8.664   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.531  -9.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.014  -9.576   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.488  -8.129   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.253  -4.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.792  -4.256   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.807  -4.203   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.624  -5.509   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.268  -4.256   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15   27                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   12    4   28   30                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   10                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate	Generator

Chemical Formula

C₃₀H₄₀O₃

Average Mass

448.6470 Da

Monoisotopic Mass

448.29775 Da

IUPAC Name

3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid

Traditional Name

3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC1C2C(C(C)C1=O)C(C)=CC(CC)(C=C(CC)C=CC1=CC=CC=C1)C2(CC)C(O)=O

InChI Identifier

InChI=1S/C30H40O3/c1-7-22(16-17-23-14-12-11-13-15-23)19-29(9-3)18-20(5)25-21(6)27(31)24(8-2)26(25)30(29,10-4)28(32)33/h11-19,21,24-26H,7-10H2,1-6H3,(H,32,33)

InChI Key

PCVBTWPATLPBJL-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Styrene
Benzenoid
Monocyclic benzene moiety
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.56	ALOGPS
logP	7.67	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	137.87 m³·mol⁻¹	ChemAxon
Polarizability	53.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73228826

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid (NP0254950)

MOL for NP0254950 (3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid)

3D MOL for NP0254950 (3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid)

3D SDF for NP0254950 (3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid)

3D-SDF for NP0254950 (3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid)

PDB for NP0254950 (3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid)

3D PDB for NP0254950 (3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid)

SMILES for NP0254950 (3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid)

INCHI for NP0254950 (3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid)

Structure for NP0254950 (3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid)

3D Structure for NP0254950 (3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dien-1-yl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid)