3,3,7,12-Tetramethyl-11,13-dioxatetracyclo[6.5.0.01,12.05,7]tridec-8-en-10-one

Details

• Internal ID: 42011765-2930-45b5-8463-4d0f159a0495
• Taxonomy: Organoheterocyclic compounds > Epoxides > Enol ester epoxides
• IUPAC Name: 3,3,7,12-tetramethyl-11,13-dioxatetracyclo[6.5.0.01,12.05,7]tridec-8-en-10-one
• InChI: InChI=1S/C15H20O3/c1-12(2)6-9-7-13(9,3)10-5-11(16)17-14(4)15(10,8-12)18-14/h5,9H,6-8H2,1-4H3
• InChI Key: HSCIYWCSFZTNLU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 3
• 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	+	0.9917	99.17%
Caco-2	+	0.8475	84.75%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6529	65.29%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9319	93.19%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9134	91.34%
P-glycoprotein inhibitior	-	0.9238	92.38%
P-glycoprotein substrate	-	0.8534	85.34%
CYP3A4 substrate	+	0.5565	55.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.9301	93.01%
CYP2C9 inhibition	-	0.8248	82.48%
CYP2C19 inhibition	-	0.7734	77.34%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.6436	64.36%
CYP2C8 inhibition	-	0.8922	89.22%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8619	86.19%
Carcinogenicity (trinary)	Non-required	0.5937	59.37%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.7192	71.92%
Skin irritation	-	0.5887	58.87%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6397	63.97%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5626	56.26%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7256	72.56%
Acute Oral Toxicity (c)	III	0.5662	56.62%
Estrogen receptor binding	-	0.5245	52.45%
Androgen receptor binding	+	0.6818	68.18%
Thyroid receptor binding	+	0.6373	63.73%
Glucocorticoid receptor binding	-	0.5458	54.58%
Aromatase binding	+	0.6712	67.12%
PPAR gamma	-	0.5128	51.28%
Honey bee toxicity	-	0.8485	84.85%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9631	96.31%

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	94.79%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.83%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.32%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.43%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.65%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.96%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.83%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.94%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.01%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.83%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.29%	85.14%

Plants that contains it

• Porella swartziana

Cross-Links

• PubChem: 72978730
• LOTUS: LTS0120197
• wikiData: Q105032965