7,8,11-Trimethyl-13,14-dioxatetracyclo[7.4.1.01,10.03,8]tetradec-10-en-12-one

Details

• Internal ID: 3814e8ff-5e7e-455f-9bf8-b5f8a0087e7b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 7,8,11-trimethyl-13,14-dioxatetracyclo[7.4.1.01,10.03,8]tetradec-10-en-12-one
• InChI: InChI=1S/C15H20O3/c1-8-5-4-6-10-7-15-11(9(2)13(16)18-15)12(17-15)14(8,10)3/h8,10,12H,4-7H2,1-3H3
• InChI Key: BXSYDOYJFXURHI-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): 35.50 Ų
• XlogP: 2.80
• 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	+	0.9936	99.36%
Caco-2	+	0.9333	93.33%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6491	64.91%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.8432	84.32%
P-glycoprotein inhibitior	-	0.8924	89.24%
P-glycoprotein substrate	-	0.8905	89.05%
CYP3A4 substrate	+	0.5946	59.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.8197	81.97%
CYP2C9 inhibition	-	0.8789	87.89%
CYP2C19 inhibition	-	0.7950	79.50%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	+	0.5258	52.58%
CYP2C8 inhibition	-	0.8669	86.69%
CYP inhibitory promiscuity	-	0.9138	91.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4270	42.70%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9062	90.62%
Skin irritation	-	0.5307	53.07%
Skin corrosion	-	0.8935	89.35%
Ames mutagenesis	-	0.6064	60.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6524	65.24%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7324	73.24%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6762	67.62%
Acute Oral Toxicity (c)	III	0.4754	47.54%
Estrogen receptor binding	+	0.6668	66.68%
Androgen receptor binding	+	0.5992	59.92%
Thyroid receptor binding	+	0.5912	59.12%
Glucocorticoid receptor binding	+	0.6198	61.98%
Aromatase binding	-	0.5429	54.29%
PPAR gamma	+	0.5938	59.38%
Honey bee toxicity	-	0.8384	83.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9867	98.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.35%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.28%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.28%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.49%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.75%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.23%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	85.85%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.33%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.65%	93.03%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.17%	96.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.71%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.01%	92.94%

Plants that contains it

• Ligularia fischeri

Cross-Links

• PubChem: 162955133
• LOTUS: LTS0022535
• wikiData: Q104948232