Multifidone

Details

• Internal ID: c247379f-1ca6-48f6-b9e0-902423bd1b85
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,2R,4R,6S,9S)-2,5,5,9,13-pentamethyl-16-oxatetracyclo[7.6.1.01,11.04,6]hexadeca-10,13-diene-12,15-dione
• InChI: InChI=1S/C20H26O3/c1-11-8-16(21)20-12(2)9-14-13(18(14,3)4)6-7-19(5,23-20)10-15(20)17(11)22/h8,10,12-14H,6-7,9H2,1-5H3/t12-,13+,14-,19+,20-/m1/s1
• InChI Key: OGBBKQPQDQUFAJ-TXPSXNJGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.40

Synonyms

• CHEMBL517043

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.63%	86.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.04%	82.69%
CHEMBL1871	P10275	Androgen Receptor	88.70%	96.43%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.51%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.65%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.04%	97.14%
CHEMBL2581	P07339	Cathepsin D	86.88%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	86.81%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.68%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	86.63%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.16%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.90%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.92%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.24%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.17%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	80.13%	97.79%

Plants that contains it

• Jatropha multifida

Cross-Links

• PubChem: 25181402
• LOTUS: LTS0194262
• wikiData: Q105191506