[(1S,3R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate

Details

• Internal ID: ef8742ae-9851-4a4f-8d34-cb820b1f22a1
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1S,3R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate
• SMILES (Canonical): CC1CC(C2C1CC3CCC2(OC3(C)C)C)OC(=O)C
• SMILES (Isomeric): CC1C[C@H](C2[C@@H]1C[C@H]3CC[C@@]2(OC3(C)C)C)OC(=O)C
• InChI: InChI=1S/C17H28O3/c1-10-8-14(19-11(2)18)15-13(10)9-12-6-7-17(15,5)20-16(12,3)4/h10,12-15H,6-9H2,1-5H3/t10?,12-,13-,14-,15?,17+/m1/s1
• InChI Key: SXGDMINSYARVTP-SQBIHOIPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.8322	83.22%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5762	57.62%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9292	92.92%
OATP1B3 inhibitior	+	0.9684	96.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8888	88.88%
P-glycoprotein inhibitior	-	0.8070	80.70%
P-glycoprotein substrate	-	0.8267	82.67%
CYP3A4 substrate	+	0.6640	66.40%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.9660	96.60%
CYP2C9 inhibition	-	0.7287	72.87%
CYP2C19 inhibition	-	0.6014	60.14%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.7764	77.64%
CYP2C8 inhibition	-	0.7695	76.95%
CYP inhibitory promiscuity	-	0.9763	97.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6525	65.25%
Eye corrosion	-	0.9390	93.90%
Eye irritation	-	0.8147	81.47%
Skin irritation	-	0.6156	61.56%
Skin corrosion	-	0.9046	90.46%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5181	51.81%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5791	57.91%
skin sensitisation	-	0.6538	65.38%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5440	54.40%
Acute Oral Toxicity (c)	III	0.5433	54.33%
Estrogen receptor binding	+	0.8213	82.13%
Androgen receptor binding	-	0.6150	61.50%
Thyroid receptor binding	+	0.7439	74.39%
Glucocorticoid receptor binding	+	0.6312	63.12%
Aromatase binding	-	0.5871	58.71%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6560	65.60%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8962	89.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.86%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.43%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.08%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.03%	94.80%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.81%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.78%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	82.20%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.99%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.53%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.35%	89.00%
CHEMBL5028	O14672	ADAM10	81.15%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.72%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.14%	82.69%

Plants that contains it

• Heracleum dissectum
• Valeriana officinalis

Cross-Links

• PubChem: 6325469
• NPASS: NPC251104
• LOTUS: LTS0268443
• wikiData: Q105263098