Terphenyllin

Details

• Internal ID: 547a482b-5860-4340-8662-72dd296d8ad9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: 2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol
• SMILES (Canonical): COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC=C(C=C3)O
• SMILES (Isomeric): COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC=C(C=C3)O
• InChI: InChI=1S/C20H18O5/c1-24-17-11-16(12-3-7-14(21)8-4-12)20(25-2)19(23)18(17)13-5-9-15(22)10-6-13/h3-11,21-23H,1-2H3
• InChI Key: YNEMPXKRLPZFAX-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 4.10

Synonyms

• 52452-60-5
• CHEBI:67537
• JSR23Q1DOZ
• [1,1':4',1''-Terphenyl]-2',4,4''-triol, 3',6'-dimethoxy-
• NSC 299114
• NSC-299114
• 3',6'-dimethoxy-[1,1':4',1''-terphenyl]-2',4,4''-triol
• (1,1':4',1''-Terphenyl)-2',4,4''-triol, 3',6'-dimethoxy-
• 2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol
• UNII-JSR23Q1DOZ
• CHEMBL1795466
• DTXSID50200452
• CCA45260
• BDBM50457916
• MFCD08274598
• NSC299114
• AKOS030213226
• HY-119821
• CS-0078073
• 2,5-bis(4-hydroxyphenyl)-3,6-dimethoxy-phenol
• O(C)c1cc(c2ccc(O)cc2)c(OC)c(O)c1c3ccc(O)cc3
• Q27136006
• 1,4-DIMETHOXY-2,4',4''-TRIHYDROXY-P-TERPHENYL
• [1,1''-Terphenyl]-2',4,4''-triol, 3',6'-dimethoxy-
• 3',6'-dimethoxy-1,1':4',1''-terphenyl-2',4,4''-triol
• [1,1':4',1''-Terphenyl]-2',4,4''-triol,3',6'-dimethoxy-
• NCGC00347799-02!2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol
• 3',6'-DIMETHOXY(1,1':4',1''-TERPHENYL)-2',4,4''-TRIOL

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
CHEMBL242	Q92731	Estrogen receptor beta	98.34%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.89%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.55%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.45%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	90.95%	89.32%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.61%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.04%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.67%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.88%	95.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.40%	91.71%
CHEMBL4208	P20618	Proteasome component C5	84.02%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.36%	89.00%
CHEMBL3194	P02766	Transthyretin	82.05%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.87%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%
CHEMBL2535	P11166	Glucose transporter	81.58%	98.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.59%	93.10%
CHEMBL3438	Q05513	Protein kinase C zeta	80.48%	88.48%
CHEMBL5747	Q92793	CREB-binding protein	80.10%	95.12%

Plants that contains it

• Acrostichum aureum
• Anthocleista procera
• Crepidiastrum denticulatum subsp. denticulatum
• Pseudognaphalium oligandrum
• Sideritis hirsuta
• Wulfenia orientalis

Cross-Links

• PubChem: 100437
• NPASS: NPC90615
• ChEMBL: CHEMBL1795466
• LOTUS: LTS0204455
• wikiData: Q27136006