1,2,3,13-Tetramethyl-7,10-dioxatetracyclo[7.4.0.02,11.04,8]tridec-4-en-6-one

Details

• Internal ID: d16a45e0-56f9-4c86-97b0-b2cd56e3b01f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1,2,3,13-tetramethyl-7,10-dioxatetracyclo[7.4.0.02,11.04,8]tridec-4-en-6-one
• SMILES (Canonical): CC1CC2C3(C1(C(O2)C4C(=CC(=O)O4)C3C)C)C
• SMILES (Isomeric): CC1CC2C3(C1(C(O2)C4C(=CC(=O)O4)C3C)C)C
• InChI: InChI=1S/C15H20O3/c1-7-5-10-15(4)8(2)9-6-11(16)18-12(9)13(17-10)14(7,15)3/h6-8,10,12-13H,5H2,1-4H3
• InChI Key: HEEYFYOVACYTBP-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: 2.20
• Atomic LogP (AlogP): 2.31
• 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	+	0.9962	99.62%
Caco-2	+	0.7500	75.00%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6288	62.88%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8942	89.42%
OATP1B3 inhibitior	+	0.9657	96.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9321	93.21%
P-glycoprotein inhibitior	-	0.8073	80.73%
P-glycoprotein substrate	-	0.7658	76.58%
CYP3A4 substrate	+	0.5569	55.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9022	90.22%
CYP3A4 inhibition	-	0.7563	75.63%
CYP2C9 inhibition	-	0.9189	91.89%
CYP2C19 inhibition	-	0.8332	83.32%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.5310	53.10%
CYP2C8 inhibition	-	0.9399	93.99%
CYP inhibitory promiscuity	-	0.7445	74.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4194	41.94%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8706	87.06%
Skin irritation	-	0.5243	52.43%
Skin corrosion	-	0.8702	87.02%
Ames mutagenesis	-	0.5144	51.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.4433	44.33%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	-	0.6152	61.52%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6868	68.68%
Acute Oral Toxicity (c)	III	0.5574	55.74%
Estrogen receptor binding	+	0.7648	76.48%
Androgen receptor binding	+	0.5474	54.74%
Thyroid receptor binding	-	0.5874	58.74%
Glucocorticoid receptor binding	-	0.7484	74.84%
Aromatase binding	-	0.6276	62.76%
PPAR gamma	+	0.5951	59.51%
Honey bee toxicity	-	0.9230	92.30%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9534	95.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.61%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.95%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.98%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.77%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.07%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.66%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.49%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.98%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.19%	97.14%

Plants that contains it

• Ptilidium pulcherrimum

Cross-Links

• PubChem: 162945823
• LOTUS: LTS0160675
• wikiData: Q105026797