1-(11,12-Dimethoxy-7-methyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-6-yl)ethanone

Details

• Internal ID: e5a85ef1-4eab-4701-b448-cfbe42bb39c9
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 1-(11,12-dimethoxy-7-methyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-6-yl)ethanone
• InChI: InChI=1S/C16H16O5/c1-8-5-10-6-11(18-3)14(19-4)16-13(10)15(20-7-21-16)12(8)9(2)17/h5-6H,7H2,1-4H3
• InChI Key: RIJFRIRNGWHVIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9709	97.09%
Caco-2	+	0.8765	87.65%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6272	62.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9526	95.26%
OATP1B3 inhibitior	+	0.9708	97.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.4946	49.46%
P-glycoprotein inhibitior	-	0.8039	80.39%
P-glycoprotein substrate	-	0.9039	90.39%
CYP3A4 substrate	-	0.5150	51.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8310	83.10%
CYP3A4 inhibition	+	0.6442	64.42%
CYP2C9 inhibition	-	0.7915	79.15%
CYP2C19 inhibition	+	0.6174	61.74%
CYP2D6 inhibition	-	0.6700	67.00%
CYP1A2 inhibition	+	0.6983	69.83%
CYP2C8 inhibition	-	0.5946	59.46%
CYP inhibitory promiscuity	+	0.7286	72.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5857	58.57%
Eye corrosion	-	0.9652	96.52%
Eye irritation	+	0.9272	92.72%
Skin irritation	-	0.7707	77.07%
Skin corrosion	-	0.9797	97.97%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6725	67.25%
Micronuclear	+	0.7474	74.74%
Hepatotoxicity	+	0.5315	53.15%
skin sensitisation	-	0.8422	84.22%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6285	62.85%
Acute Oral Toxicity (c)	III	0.4388	43.88%
Estrogen receptor binding	+	0.7523	75.23%
Androgen receptor binding	-	0.6534	65.34%
Thyroid receptor binding	-	0.6421	64.21%
Glucocorticoid receptor binding	-	0.4840	48.40%
Aromatase binding	-	0.4834	48.34%
PPAR gamma	+	0.5669	56.69%
Honey bee toxicity	-	0.9016	90.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9085	90.85%

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	95.32%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.67%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.69%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.04%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.61%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.90%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.94%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.53%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.22%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.54%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.92%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.61%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.48%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.19%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.43%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14331513
• LOTUS: LTS0201902
• wikiData: Q105236906