Hydroxycitronellal

DB14187

small molecule approved experimental

Deskripsi

Hydroxycitronellal is a synthetic fragrance that is widely used in many cosmetics and hygiene products such as deodorants, soaps, antiseptics, and other household items. It has the smell of lilac, lily, and lily of the valley ^A34269. Hydroxycitronellal has also been shown to be a dermatologic irritant and allergen, and as a result commercially available products are restricted by the International Fragrance Association (IFRA) to contain only 0.1-3.6%.

Sensitivity to hydroxycitronellal may be identified with a clinical patch test.

Struktur Molekul 2D

Berat 172.2646

Wujud -

Peta Jejaring Molekuler

Obat Target Gen Interaksi Enzim Transporter Carrier

Legenda: Obat • Target • Gen • Enzim • (Panah → menunjukkan arah efek / relasi) • Transporter • Carrier

1. Pendahuluan & Konsep

Fitur visualisasi ini dikembangkan menggunakan pendekatan Graph Theory untuk memetakan hubungan polifarmasi dan molekuler. Entitas (Obat, Target, Gen) direpresentasikan sebagai Simpul (Nodes), sedangkan hubungan biologisnya sebagai Sisi (Edges).

2. Sumber Data (Validasi)

Data Obat: Diekstraksi dari elemen drugbank-id dan name pada skema XML DrugBank.
Target Protein: Diambil dari elemen targets/target yang memuat polipeptida sasaran.
Genetik: Disinkronisasi dari sub-elemen gene-name dan varian snp-effects.
Genetik: Jumlah titik node dibatasi pada maksimal 10 (Slice=10) interaksi untuk menghindari tumpukan data.

3. Algoritma Visualisasi

Tata letak grafik menggunakan algoritma Force-Directed Graph (Barnes-Hut). Model fisika ini menerapkan gaya tolak-menolak antar simpul (Gravitasi: -3000) agar tidak tumpang tindih, serta gaya pegas (Spring: 0.04) pada garis penghubung untuk fleksibilitas interaksi.

4. Legenda Visual

Obat Utama (Pusat Analisis)

Target Protein (Mekanisme)

Gen (Faktor Genetik)

Metode ini mendukung analisis Precision Medicine dan evaluasi risiko Drug-Drug Interaction (DDI).

Profil Farmakokinetik

Waktu Paruh (Half-Life) The mean elimination half-life has been found to be 3.3 h [A34269].

Volume Distribusi Tmax was found to be 2.70 ± 1.36 [A34273]

Klirens (Clearance) -

Absorpsi

Data absorpsi tidak tersedia.

Metabolisme

Studies in rabbits have shown that hydroxycitronellal is converted to two primary metabolites: reduction to the alcohol 7-hydroxycitronellol and oxidation to the carboxylic acid 7-hydroxycitronellylic acid ^A34273. On average, about 50% of hydroxycitronellal is excreted as 7-hydroxycitronellylic acid which is therefore regarded as the major metabolite ^A34273.

Rute Eliminasi

Data eliminasi belum tersedia.

Interaksi Obat

0 Data

Tidak ada data.

Target Protein

Transient receptor potential cation channel subfamily M member 8 TRPM8

Referensi & Sumber

Artikel (PubMed)

PMID: 29108680
Stoeckelhuber M, Krnac D, Pluym N, Scherer M, Peschel O, Leibold E, Scherer G: Human metabolism and excretion kinetics of the fragrance 7-hydroxycitronellal after a single oral or dermal dosage. Int J Hyg Environ Health. 2018 Mar;221(2):239-245. doi: 10.1016/j.ijheh.2017.10.015. Epub 2017 Oct 28.
PMID: 2815827
Ishida T, Toyota M, Asakawa Y: Terpenoid biotransformation in mammals. V. Metabolism of (+)-citronellal, (+-)-7-hydroxycitronellal, citral, (-)-perillaldehyde, (-)-myrtenal, cuminaldehyde, thujone, and (+-)-carvone in rabbits. Xenobiotica. 1989 Aug;19(8):843-55.

Contoh Produk & Brand

Produk: 1 • International brands: 0

Produk

T.R.U.E. Test Thin-Layer Rapid Use Patch Test

Kit • - • Cutaneous • US • Approved

Sekuens Gen/Protein (FASTA)

Sekuens dimuat saat dibutuhkan agar halaman tetap ringan.