NP-MRD: Showing NP-Card for (10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one (NP0258188)

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Record Information

Version

2.0

Created at

2022-09-07 23:31:36 UTC

Updated at

2022-09-07 23:31:36 UTC

NP-MRD ID

NP0258188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one

Description

(10E)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one is found in Aplysia kurodai. Based on a literature review very few articles have been published on (10E)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201312D          

 31 31  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082201312D          

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M  END
> <DATABASE_ID>
NP0258188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C\C=C(/C)CCCC(C)C(=O)CC=C(C)C)C(CCN(C)C)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C26H40BrNO3/c1-18(2)11-14-23(29)20(4)10-8-9-19(3)12-13-21-17-24(30)26(31-7)25(27)22(21)15-16-28(5)6/h11-12,17,20,30H,8-10,13-16H2,1-7H3/b19-12+

> <INCHI_KEY>
MCJUHWIUSVIZNP-XDHOZWIPSA-N

> <FORMULA>
C26H40BrNO3

> <MOLECULAR_WEIGHT>
494.514

> <EXACT_MASS>
493.219157

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.36822811873556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one

> <JCHEM_LOGP>
6.650768812445342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.225128984769608

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.723006108782894

> <JCHEM_PKA_STRONGEST_BASIC>
8.829367829902885

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
137.08789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -10.669   4.620   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   31 Br   UNK     0     -12.003   8.470   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    7   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24    3   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀BrNO₃

Average Mass

494.5140 Da

Monoisotopic Mass

493.21916 Da

IUPAC Name

(10E)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one

Traditional Name

(10E)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C\C=C(/C)CCCC(C)C(=O)CC=C(C)C)C(CCN(C)C)=C1Br

InChI Identifier

InChI=1S/C26H40BrNO3/c1-18(2)11-14-23(29)20(4)10-8-9-19(3)12-13-21-17-24(30)26(31-7)25(27)22(21)15-16-28(5)6/h11-12,17,20,30H,8-10,13-16H2,1-7H3/b19-12+

InChI Key

MCJUHWIUSVIZNP-XDHOZWIPSA-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
Aplysia kurodai	LOTUS Database	35616633

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
Farsesane sesquiterpenoid
Methoxyphenol
Phenethylamine
3-halophenol
Phenoxy compound
3-bromophenol
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Bromobenzene
Aralkylamine
Phenol
Monocyclic benzene moiety
Aryl bromide
Aryl halide
Benzenoid
Ketone
Tertiary aliphatic amine
Tertiary amine
Ether
Organic nitrogen compound
Organohalogen compound
Organobromide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
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	6.65	ChemAxon
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	137.09 m³·mol⁻¹	ChemAxon
Polarizability	52.37 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

8543919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10368471

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one (NP0258188)

MOL for NP0258188 ((10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one)

3D MOL for NP0258188 ((10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one)

3D SDF for NP0258188 ((10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one)

3D-SDF for NP0258188 ((10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one)

PDB for NP0258188 ((10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one)

3D PDB for NP0258188 ((10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one)

SMILES for NP0258188 ((10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one)

INCHI for NP0258188 ((10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one)

Structure for NP0258188 ((10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one)

3D Structure for NP0258188 ((10e)-12-{3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl}-2,6,10-trimethyldodeca-2,10-dien-5-one)