3-[[(3R,4R)-4-[(3-hydroxyphenyl)methyl]oxolan-3-yl]methyl]phenol

Details

• Internal ID: 769a3ff8-9e86-4db1-b35a-bb41bbb26737
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans
• IUPAC Name: 3-[[(3R,4R)-4-[(3-hydroxyphenyl)methyl]oxolan-3-yl]methyl]phenol
• SMILES (Canonical): C1C(C(CO1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O
• SMILES (Isomeric): C1[C@@H]([C@H](CO1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O
• InChI: InChI=1S/C18H20O3/c19-17-5-1-3-13(9-17)7-15-11-21-12-16(15)8-14-4-2-6-18(20)10-14/h1-6,9-10,15-16,19-20H,7-8,11-12H2/t15-,16-/m0/s1
• InChI Key: LLQYBPNZHZFNDC-HOTGVXAUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₃
• Molecular Weight: 284.30 g/mol
• Exact Mass: 284.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.60

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	96.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.99%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.78%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.33%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.95%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.16%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.07%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.23%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.85%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.50%	95.56%
CHEMBL3891	P07384	Calpain 1	81.14%	93.04%

Plants that contains it

• Urtica dioica

Cross-Links

• PubChem: 10107942
• LOTUS: LTS0196700
• wikiData: Q105153678