2-[2-[3-(4,8-Dimethylnona-3,7-dienyl)-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol

Details

• Internal ID: 9657f6fb-7415-4a2b-a0f9-b7fbe7b68bbe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[2-[3-(4,8-dimethylnona-3,7-dienyl)-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
• SMILES (Canonical): CC(=CCCC(=CCCC1(C(O1)CCC(=CCO)CO)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC1(C(O1)CCC(=CCO)CO)C)C)C
• InChI: InChI=1S/C20H34O3/c1-16(2)7-5-8-17(3)9-6-13-20(4)19(23-20)11-10-18(15-22)12-14-21/h7,9,12,19,21-22H,5-6,8,10-11,13-15H2,1-4H3
• InChI Key: LFYMJFPNNFFEMZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 4.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.78%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.23%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	85.31%	94.73%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.27%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.13%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.91%	85.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.60%	93.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.05%	97.09%

Plants that contains it

• Montanoa tomentosa

Cross-Links

• PubChem: 162904614
• LOTUS: LTS0046159
• wikiData: Q105151222