Dactylopyranoid

Details

• Internal ID: fe8d93c9-7fe8-4690-9465-aa95be050429
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,2R,3R,4S)-2-[2-[(2S,3R,6S)-3-bromo-6-ethenyl-2,6-dimethyloxan-2-yl]ethyl]-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
• InChI: InChI=1S/C20H33BrO2/c1-7-17(3)10-9-16(21)20(6,22-17)11-8-15-14(2)18(4)12-13-19(15,5)23-18/h7,14-16H,1,8-13H2,2-6H3/t14-,15-,16-,17-,18+,19-,20+/m1/s1
• InChI Key: PMGOGHANPDRQSH-PDKYLHCFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₃BrO₂
• Molecular Weight: 385.40 g/mol
• Exact Mass: 384.16639 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.90

Synonyms

• CHEMBL496253

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	91.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.03%	91.11%
CHEMBL233	P35372	Mu opioid receptor	89.16%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.25%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.14%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.79%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	81.44%	96.00%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	81.29%	97.34%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	81.27%	92.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10786318
• LOTUS: LTS0236961
• wikiData: Q105211448