Parmoether A

Details

• Internal ID: c5c5db08-566a-44a7-8290-924fd57f7183
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: methyl 5-[[3-(2-formyl-3-hydroxy-6-methoxycarbonyl-5-methylphenoxy)-2,6-dihydroxy-4-methylphenyl]methyl]-2,4-dihydroxy-3,6-dimethylbenzoate
• SMILES (Canonical): CC1=CC(=C(C(=C1C(=O)OC)OC2=C(C(=C(C=C2C)O)CC3=C(C(=C(C(=C3O)C)O)C(=O)OC)C)O)C=O)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1C(=O)OC)OC2=C(C(=C(C=C2C)O)CC3=C(C(=C(C(=C3O)C)O)C(=O)OC)C)O)C=O)O
• InChI: InChI=1S/C28H28O11/c1-11-7-19(31)17(10-29)26(20(11)27(35)37-5)39-25-12(2)8-18(30)16(24(25)34)9-15-13(3)21(28(36)38-6)23(33)14(4)22(15)32/h7-8,10,30-34H,9H2,1-6H3
• InChI Key: XNXRBYUWICQRDS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₁₁
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.16316171 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 5.30

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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.64%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.83%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.73%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.45%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.74%	96.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.63%	95.17%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.88%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.67%	89.34%
CHEMBL3194	P02766	Transthyretin	88.22%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.70%	97.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.95%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.80%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.41%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.84%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.78%	96.90%
CHEMBL5028	O14672	ADAM10	82.43%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.16%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132553226
• LOTUS: LTS0218337
• wikiData: Q77479075