CID 74950415

Details

• Internal ID: cd5bf180-edcd-49b5-a1da-3f85d54c3f15
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 4-(1-ethoxy-2-hydroxyethyl)benzene-1,2-diol
• SMILES (Canonical): CCOC(CO)C1=CC(=C(C=C1)O)O
• SMILES (Isomeric): CCOC(CO)C1=CC(=C(C=C1)O)O
• InChI: InChI=1S/C10H14O4/c1-2-14-10(6-11)7-3-4-8(12)9(13)5-7/h3-5,10-13H,2,6H2,1H3
• InChI Key: COLNPBLCBNGSQE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: -0.10

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	95.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.34%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.22%	92.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.65%	91.49%
CHEMBL2581	P07339	Cathepsin D	85.58%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.97%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.63%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	83.79%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.82%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.75%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.23%	93.65%

Plants that contains it

• Syringa reticulata

Cross-Links

• PubChem: 74950415
• LOTUS: LTS0062483
• wikiData: Q104967136