Iso-A82775C

Details

• Internal ID: 957845e5-d77c-423e-94bc-a54f89ce8bfd
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2R,5S,6S)-3-(3-methylbuta-1,3-dienylidene)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptane-2,5-diol
• InChI: InChI=1S/C16H22O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h5,7,13-15,17-18H,1,8-9H2,2-4H3/t6?,13-,14+,15-,16+/m0/s1
• InChI Key: UVJMKAOVIXOTGD-XKEBAXICSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.70

Synonyms

• CHEBI:156312

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.45%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.26%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.20%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.17%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.34%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.95%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.41%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	82.09%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.06%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.71%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.48%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.11%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.14%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101860370
• LOTUS: LTS0205748
• wikiData: Q105279905