10,11,11-Trimethyl-12-oxatricyclo[5.3.1.13,10]dodecan-5-one

Details

• Internal ID: 59709979-9f4a-4c7c-8275-8b3a62663c47
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 10,11,11-trimethyl-12-oxatricyclo[5.3.1.13,10]dodecan-5-one
• InChI: InChI=1S/C14H22O2/c1-13(2)9-4-5-14(3)12(13)8-11(16-14)7-10(15)6-9/h9,11-12H,4-8H2,1-3H3
• InChI Key: SGUJEWUZYZMING-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.7997	79.97%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4756	47.56%
OATP2B1 inhibitior	-	0.8460	84.60%
OATP1B1 inhibitior	+	0.9311	93.11%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9448	94.48%
P-glycoprotein inhibitior	-	0.9018	90.18%
P-glycoprotein substrate	-	0.8682	86.82%
CYP3A4 substrate	+	0.5803	58.03%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.7775	77.75%
CYP3A4 inhibition	-	0.9462	94.62%
CYP2C9 inhibition	-	0.8352	83.52%
CYP2C19 inhibition	+	0.5304	53.04%
CYP2D6 inhibition	-	0.9602	96.02%
CYP1A2 inhibition	-	0.7672	76.72%
CYP2C8 inhibition	-	0.8636	86.36%
CYP inhibitory promiscuity	-	0.9633	96.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6049	60.49%
Eye corrosion	-	0.8756	87.56%
Eye irritation	+	0.5836	58.36%
Skin irritation	-	0.5288	52.88%
Skin corrosion	-	0.8795	87.95%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6449	64.49%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5458	54.58%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7146	71.46%
Acute Oral Toxicity (c)	III	0.7802	78.02%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6872	68.72%
Thyroid receptor binding	-	0.7109	71.09%
Glucocorticoid receptor binding	-	0.6369	63.69%
Aromatase binding	-	0.6591	65.91%
PPAR gamma	-	0.6243	62.43%
Honey bee toxicity	-	0.6911	69.11%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8220	82.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	93.97%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.64%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	87.67%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.27%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.74%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	84.82%	98.03%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.68%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.30%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	83.07%	95.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.30%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.25%	85.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.46%	95.89%

Plants that contains it

• Cyperus rotundus

Cross-Links

• PubChem: 162847806
• LOTUS: LTS0176625
• wikiData: Q105252633