4-[5-(4-Hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenol

Details

• Internal ID: a88da02d-6591-4dd0-9c45-9a21e980dc87
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
• IUPAC Name: 4-[5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenol
• SMILES (Canonical): CC1C(C(OC1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C
• SMILES (Isomeric): CC1C(C(OC1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C
• InChI: InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3
• InChI Key: PIBJADPEZQHMQS-UHFFFAOYSA-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: 3.80

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	94.27%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.42%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	88.38%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.08%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.13%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	83.61%	98.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.05%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.41%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.04%	93.10%

Plants that contains it

• Krameria erecta
• Krameria lappacea
• Larrea tridentata
• Tetracentron sinense

Cross-Links

• PubChem: 14213222
• LOTUS: LTS0165794
• wikiData: Q105209408