5-(Methoxymethyl)-3-(1,2,2-trimethylcyclopentyl)benzene-1,2-diol

Details

• Internal ID: 3591e1f4-8a52-448f-a3a4-aa3171915dc5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(methoxymethyl)-3-(1,2,2-trimethylcyclopentyl)benzene-1,2-diol
• SMILES (Canonical): CC1(CCCC1(C)C2=C(C(=CC(=C2)COC)O)O)C
• SMILES (Isomeric): CC1(CCCC1(C)C2=C(C(=CC(=C2)COC)O)O)C
• InChI: InChI=1S/C16H24O3/c1-15(2)6-5-7-16(15,3)12-8-11(10-19-4)9-13(17)14(12)18/h8-9,17-18H,5-7,10H2,1-4H3
• InChI Key: WBWSSBOUYGDHAI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.00

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	98.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL233	P35372	Mu opioid receptor	94.26%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.02%	94.45%
CHEMBL4208	P20618	Proteasome component C5	92.38%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.87%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.53%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.83%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.56%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.30%	90.24%

Plants that contains it

• Herbertus sakuraii

Cross-Links

• PubChem: 163024194
• LOTUS: LTS0134399
• wikiData: Q105301134