CID 162845663

Details

• Internal ID: dcae99b3-ff02-41a4-aafc-a1dacc24a1d1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• InChI: InChI=1S/C27H32O8/c1-23(2)17-8-7-16(20(30)15-10-12-33-14-15)27(21(35-27)22(31)32-6)25(17,5)18(28)13-26(23)11-9-19(29)34-24(26,3)4/h9-12,14,16-17,21H,7-8,13H2,1-6H3
• InChI Key: VCBCKVYQWVFRAE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₈
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.20971797 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 2.90

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	95.65%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.88%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.81%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.61%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.10%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.50%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.73%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.69%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.31%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.08%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.40%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.34%	99.17%

Plants that contains it

• Harrisonia abyssinica

Cross-Links

• PubChem: 162845663
• LOTUS: LTS0064668
• wikiData: Q105283588