Antiarone J

Details

• Internal ID: 075d29a9-6a22-4e4e-8212-257c2aac2140
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-[(1S,2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone
• SMILES (Canonical): CC(=CCC1=CC2=C(CC(C2CC(=O)C3=C(C=C(C=C3O)O)O)C(C)(C)O)C(=C1OC)O)C
• SMILES (Isomeric): CC(=CCC1=CC2=C(C[C@H]([C@@H]2CC(=O)C3=C(C=C(C=C3O)O)O)C(C)(C)O)C(=C1OC)O)C
• InChI: InChI=1S/C26H32O7/c1-13(2)6-7-14-8-16-17(12-22(30)23-20(28)9-15(27)10-21(23)29)19(26(3,4)32)11-18(16)24(31)25(14)33-5/h6,8-10,17,19,27-29,31-32H,7,11-12H2,1-5H3/t17-,19-/m1/s1
• InChI Key: ZCVGLTYGHRXWLX-IEBWSBKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₇
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.21480336 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 4.50

Synonyms

• CHEBI:186474
• LMPK12120277
• 2-[(1S,2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methoxy-6-(3-methylbut-2-enyl)-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.73%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.57%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.99%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.96%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.92%	91.07%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.65%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	81.71%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.69%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.61%	97.09%

Plants that contains it

• Antiaris toxicaria

Cross-Links

• PubChem: 42607617
• LOTUS: LTS0071557
• wikiData: Q105371740