(1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one

Details

• Internal ID: 4c61a8bc-32c3-4d89-8bb0-e11ee35db9a0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one
• InChI: InChI=1S/C14H22O2/c1-13(2)8-4-9-14(3)12(16-14)6-5-11(15)7-10-13/h7,10,12H,4-6,8-9H2,1-3H3/b10-7+/t12-,14-/m0/s1
• InChI Key: RUDQCXIBOPSRCQ-IOONSIDKSA-N
• Popularity: 2 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): 29.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.26
• 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	+	0.9958	99.58%
Caco-2	+	0.9347	93.47%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4208	42.08%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9369	93.69%
OATP1B3 inhibitior	+	0.9743	97.43%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4621	46.21%
P-glycoprotein inhibitior	-	0.9199	91.99%
P-glycoprotein substrate	-	0.9465	94.65%
CYP3A4 substrate	+	0.5436	54.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8556	85.56%
CYP3A4 inhibition	-	0.8710	87.10%
CYP2C9 inhibition	-	0.7006	70.06%
CYP2C19 inhibition	+	0.5328	53.28%
CYP2D6 inhibition	-	0.9494	94.94%
CYP1A2 inhibition	+	0.5996	59.96%
CYP2C8 inhibition	-	0.9577	95.77%
CYP inhibitory promiscuity	-	0.9652	96.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6205	62.05%
Eye corrosion	-	0.8560	85.60%
Eye irritation	-	0.7101	71.01%
Skin irritation	+	0.5356	53.56%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6113	61.13%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5444	54.44%
skin sensitisation	+	0.7623	76.23%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5702	57.02%
Acute Oral Toxicity (c)	III	0.7390	73.90%
Estrogen receptor binding	-	0.7038	70.38%
Androgen receptor binding	-	0.7730	77.30%
Thyroid receptor binding	-	0.6906	69.06%
Glucocorticoid receptor binding	-	0.6374	63.74%
Aromatase binding	-	0.8565	85.65%
PPAR gamma	-	0.7650	76.50%
Honey bee toxicity	-	0.9652	96.52%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8508	85.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.98%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.53%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.58%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.49%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.30%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.02%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.73%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.53%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.11%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.14%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10013814
• LOTUS: LTS0052354
• wikiData: Q105245569