4-[3-(Hydroxymethyl)-4-[(4-hydroxyphenyl)-methoxymethyl]oxolan-2-yl]phenol

Details

• Internal ID: ec04418e-7061-46d3-b8fa-a79fb07f5f55
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans
• IUPAC Name: 4-[3-(hydroxymethyl)-4-[(4-hydroxyphenyl)-methoxymethyl]oxolan-2-yl]phenol
• SMILES (Canonical): COC(C1COC(C1CO)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
• SMILES (Isomeric): COC(C1COC(C1CO)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
• InChI: InChI=1S/C19H22O5/c1-23-18(12-2-6-14(21)7-3-12)17-11-24-19(16(17)10-20)13-4-8-15(22)9-5-13/h2-9,16-22H,10-11H2,1H3
• InChI Key: HPAZDJQKSZTHER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 1.90

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	97.98%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.48%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.90%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	89.19%	98.35%
CHEMBL2581	P07339	Cathepsin D	89.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.30%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.58%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.12%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.87%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.76%	95.89%

Plants that contains it

• Broussonetia papyrifera

Cross-Links

• PubChem: 56682952
• LOTUS: LTS0267454
• wikiData: Q105031622