NP-MRD: Showing NP-Card for 1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one (NP0236927)

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Record Information

Version

2.0

Created at

2022-09-06 19:56:45 UTC

Updated at

2022-09-06 19:56:45 UTC

NP-MRD ID

NP0236927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one

Description

1-(3-Hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one is found in Garcinia subelliptica. 1-(3-Hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161519502D          

 31 31  0  0  0  0            999 V2000
    1.3740   -9.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161519502D          

 31 31  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0236927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC(CCC(C)=C)C(C(C)=C)C(C)(CC=C(C)C)C(=O)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3

> <INCHI_KEY>
MTCPKFHUPWTJSP-UHFFFAOYSA-N

> <FORMULA>
C29H42O2

> <MOLECULAR_WEIGHT>
422.653

> <EXACT_MASS>
422.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.10415814085336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
8.577352413666667

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.898740081354035

> <JCHEM_PKA_STRONGEST_BASIC>
-5.993805256948048

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
135.9027

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.565 -17.021   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.441 -15.900   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.672 -14.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.888 -13.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.424 -11.754   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.951 -10.902   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.920  -9.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.158  -8.353   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.690  -8.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.146  -6.716   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.104 -11.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160 -12.938   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.396 -14.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.740 -13.352   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.564  -9.938   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.978 -10.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.476  -8.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.987  -7.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.103  -5.610   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.671  -6.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.781  -4.036   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.268  -8.353   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.256  -7.089   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.497  -7.291   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.790  -5.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.246  -5.277   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.409  -6.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.116  -7.798   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.510  -8.626   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.660  -8.301   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.053 -16.422   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   24                                                       
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₂

Average Mass

422.6530 Da

Monoisotopic Mass

422.31848 Da

IUPAC Name

1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one

Traditional Name

1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(CCC(C)=C)C(C(C)=C)C(C)(CC=C(C)C)C(=O)C1=CC=CC(O)=C1

InChI Identifier

InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3

InChI Key

MTCPKFHUPWTJSP-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
Garcinia subelliptica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Phenylpropane
Aryl alkyl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
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	6.98	ALOGPS
logP	8.58	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	135.9 m³·mol⁻¹	ChemAxon
Polarizability	51.1 Å³	ChemAxon
Number of Rings	1	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one (NP0236927)

MOL for NP0236927 (1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one)

3D MOL for NP0236927 (1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one)

3D SDF for NP0236927 (1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one)

3D-SDF for NP0236927 (1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one)

PDB for NP0236927 (1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one)

3D PDB for NP0236927 (1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one)

SMILES for NP0236927 (1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one)

INCHI for NP0236927 (1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one)

Structure for NP0236927 (1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one)

3D Structure for NP0236927 (1-(3-hydroxyphenyl)-2,7-dimethyl-2,4-bis(3-methylbut-2-en-1-yl)-3-(prop-1-en-2-yl)oct-7-en-1-one)