(1R,4R,6S,7S,10S,12R,14R)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one

Details

• Internal ID: 82f193ba-bc3f-4b69-89b4-0d04a19006bf
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1R,4R,6S,7S,10S,12R,14R)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one
• InChI: InChI=1S/C15H18O3/c1-8-5-10-9-6-11-14(8)4-3-13(2,18-11)7-15(9,14)12(16)17-10/h3-4,8-11H,5-7H2,1-2H3/t8-,9-,10+,11+,13+,14-,15-/m0/s1
• InChI Key: SEZFTSPXDZZOIE-GKOLOFDDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.80

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
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.92%	85.30%
CHEMBL1951	P21397	Monoamine oxidase A	92.79%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.18%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.02%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.99%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.45%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.90%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.93%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.82%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.44%	96.77%

Plants that contains it

• Xanthium strumarium

Cross-Links

• PubChem: 162864816
• LOTUS: LTS0227485
• wikiData: Q105251622