Antiarone K

Details

• Internal ID: 038dd87d-affe-4c3d-beef-42ed366b5850
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-[(1S,2R)-2-(2-hydroxypropan-2-yl)-4,5-dimethoxy-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone
• SMILES (Canonical): CC(C)(C1CC2=C(C1CC(=O)C3=C(C=C(C=C3O)O)O)C=CC(=C2OC)OC)O
• SMILES (Isomeric): CC(C)([C@@H]1CC2=C([C@H]1CC(=O)C3=C(C=C(C=C3O)O)O)C=CC(=C2OC)OC)O
• InChI: InChI=1S/C22H26O7/c1-22(2,27)15-9-14-12(5-6-19(28-3)21(14)29-4)13(15)10-18(26)20-16(24)7-11(23)8-17(20)25/h5-8,13,15,23-25,27H,9-10H2,1-4H3/t13-,15-/m1/s1
• InChI Key: KYTOWOLLYORKTN-UKRRQHHQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₇
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.16785316 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.90

Synonyms

• CHEBI:197190
• LMPK12120278
• 2-[(1S,2R)-2-(2-hydroxypropan-2-yl)-4,5-dimethoxy-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.45%	86.33%
CHEMBL2535	P11166	Glucose transporter	92.44%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.04%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.02%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.79%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.80%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.77%	93.56%
CHEMBL3194	P02766	Transthyretin	82.83%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.54%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.21%	89.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.20%	91.07%
CHEMBL217	P14416	Dopamine D2 receptor	81.14%	95.62%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.14%	96.12%

Plants that contains it

• Antiaris toxicaria

Cross-Links

• PubChem: 42607618
• LOTUS: LTS0138795
• wikiData: Q76535008