DICL_CP_0312471 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0312471

PubChem CID

636822

Molecular Formula

C₁₂H₁₆O₃

Molecular Weight

208.257 g/mol

Synonyms/Alias

[alpha-Asarone; 2883-98-9; Asarone; TRANS-ASARONE; trans-Isoasarone; trans-Isoasaron; Asaron; Asarum camphor; 494-40-6; Etherophenol; Asarabacca camphor; 1;2;4-Trimethoxy-5-(1-propenyl)benzene; 1;2;4-...[alpha-Asarone; 2883-98-9; Asarone; TRANS-ASARONE; trans-Isoasarone; trans-Isoasaron; Asaron; Asarum camphor; 494-40-6; Etherophenol; Asarabacca camphor; 1;2;4-Trimethoxy-5-(1-propenyl)benzene; 1;2;4-trimethoxy-5-[(E)-prop-1-enyl]benzene; 2;4;5-Trimethoxy-1-propenylbenzene; (E)-Asarone; A-ASARONE; Isoasaron; 1;2;4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene; 1;2;4-Trimethoxy-5-propenylbenzene; DQY9PNE5FK; (E)-1;2;4-Trimethoxy-5-prop-1-enylbenzene; Benzene; 1;2;4-trimethoxy-5-propenyl-; (E)-; Benzene; 1;2;4-trimethoxy-5-(1E)-1-propenyl-; Benzene; 1;2;4-trimethoxy-5-(1-propenyl)-; (E)-; benzene; 1;2;4-trimethoxy-5-(1E)-1-propen-1-yl-; CHEMBL333306; CHEBI:78309; Benzene; 1;2;4-trimethoxy-5-(1-propenyl)-; trans-alpha-Asarone; (E)-2;4;5-Trimethoxypropenylbenzene; 1;2;4-trimethoxy-5-propenyl-benzene; (E)-1;2;4-TRIMETHOXY-5-(PROP-1-EN-1-YL)BENZENE; Benzene; 1;2;4-trimethoxy-5-propenyl-; trans-1;2;4-Trimethoxy-5-(1-propenyl)benzene; cis-Asarone; alpha-Asaron; CCRIS 1596; HSDB 3464; (E)-1;2;4-trimethoxy-5-(prop-1-enyl)benzene; UNII-DQY9PNE5FK; EINECS 220-743-6; BRN 1910606; AI3-36725; trans-a-Asarone; alpha -Asarone; (alpha)-asarone; ZE-Asarone; (E)-1;2;4-Trimethoxy-5-(1-propenyl)benzene; Benzene; 1;2;4-trimethoxy-5-propenyl-; trans-; ??-Asarone; Isoasaron (6CI); EINECS 207-788-7; NSC 107257; Alpha-Asarone ;(S); 1;2;4-trimethoxy-5-(prop-1-en-1-yl)benzene; alpha-Asarone; 98%; -Asarone;trans-Asarone; .ALPHA.-ASARONE; ASARONE; ALPHA-; .ALPHA.-ASARON; ASARONE [HSDB]; Trans-(alpha )-asarone; ASARONE [WHO-DD]; Alpha-asarone alpha-asarone; 4-06-00-07476 (Beilstein Handbook Reference); SCHEMBL528746; MEGxp0_001333; GTPL13278; DTXSID00871878; 2;5-Trimethoxy-1-propenylbenzene; alpha-Asarone; analytical standard; HMS3885L22; BCP15389; HY-N0700; BBL028099; BDBM50240783; Benzene;2;4-trimethoxy-5-propenyl-; MFCD00064457; NSC107257; s4772; STL146379; AKOS001590148; trans-2;4;5-Trimethoxypropenylbenzene; CCG-266644; CS-5520; NSC-107257; AC-34898; AS-13278; Benzene;2;4-trimethoxy-5-(1-propenyl)-; 1;2;4-Trimethoxy-5-propenyl-(E)-Benzene; 1;2;4-Trimethoxy-5-propenyl-trans-Benzene; 1;2;4-trimethoxy-5-trans-propenyl-benzene; 1ST157895; NS00076210; C17846; N10790; 1;2;4-Trimethoxy-5-(1-propenyl)-(E)-Benzene; 1;2;4-Trimethoxy-5-[(1E)-1-propenyl]benzene; 1;2;4-Trimethoxy-5-(1E)-1-propen-1-ylbenzene; A819627; Q419658; ASARONE;2;4;5-TRIMETHOXY-1-PROPENYLBENZENE; benzene; 1;2;4-trimethoxy-5-[(1E)-1-propenyl]-; Q-100365; alpha-AsaroneTRANS-ASARONE; trans-Isoasarone; trans-Isoasaron; trans-1;2;4-Trimethoxy-5-(1-propenyl)benzene trans-1-Propenyl-2;4;5-trimethoxybenzene; 17-(1;5-Dimethyl-hexyl)-10;13-dimethyl-2;3;4;7;8;9;10;11;12;13;14;15;16;17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol; compound with 1;2;4-trimethoxy-5-propenyl-benzene (Alphaasarone and cholesterol); InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H;1-4H3/b6-5]

InChI Key

RKFAZBXYICVSKP-AATRIKPKSA-N

InChI

InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+

IUPAC Name

1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

CAS Number

482-27-9

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

31 31 0 0 0 0 0 0 0 0999 V2000
4.1579 -2.2072 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 -1.8605 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2661 -0.651...

Download SDF File (2650 bytes)

Experimental Data

Activity Data

Target Ion Channel

Gamma-aminobutyric acid type A receptor

Uniprot Accession Number

N/A (Not available)

Function

Agonist

Species

Rattus norvegicus (Rat)

IC₅₀

N/A (Not available)

EC₅₀

EC₅₀: 248000 nM

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.3

Holding Potential

−60 mV mV

Temperature

22–25 °C

Test Method

Patch-clamping

Test Species

Not specified

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.neuropharm.2012.09.001

URL

N/A (Not available)

PMID

22975146

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

2.7455

Complexity

60.806

TPSA (Å²)

27.69

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties