(1R,4R,6S,8R,11R)-4,11,12,12-tetramethyl-5-oxatetracyclo[6.3.1.01,6.04,6]dodecane

Details

• Internal ID: b2bdb8f7-b49f-482f-b98e-f3812cc807b0
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,4R,6S,8R,11R)-4,11,12,12-tetramethyl-5-oxatetracyclo[6.3.1.01,6.04,6]dodecane
• SMILES (Canonical): CC1CCC2CC34C1(C2(C)C)CCC3(O4)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2C[C@]34[C@]1(C2(C)C)CC[C@]3(O4)C
• InChI: InChI=1S/C15H24O/c1-10-5-6-11-9-15-13(4,16-15)7-8-14(10,15)12(11,2)3/h10-11H,5-9H2,1-4H3/t10-,11-,13-,14-,15-/m1/s1
• InChI Key: ZIEAVLBEUVSHIU-OKNSCYNVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.77
• H-Bond Acceptor: 1
• 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	+	0.9904	99.04%
Caco-2	+	0.8789	87.89%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4900	49.00%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9696	96.96%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9602	96.02%
P-glycoprotein inhibitior	-	0.9342	93.42%
P-glycoprotein substrate	-	0.8479	84.79%
CYP3A4 substrate	+	0.5452	54.52%
CYP2C9 substrate	-	0.6370	63.70%
CYP2D6 substrate	-	0.7389	73.89%
CYP3A4 inhibition	-	0.9353	93.53%
CYP2C9 inhibition	-	0.5442	54.42%
CYP2C19 inhibition	+	0.5167	51.67%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.5850	58.50%
CYP2C8 inhibition	-	0.8549	85.49%
CYP inhibitory promiscuity	-	0.9097	90.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6660	66.60%
Eye corrosion	-	0.9351	93.51%
Eye irritation	+	0.8611	86.11%
Skin irritation	-	0.6535	65.35%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5332	53.32%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6915	69.15%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.4736	47.36%
Acute Oral Toxicity (c)	III	0.7423	74.23%
Estrogen receptor binding	-	0.5800	58.00%
Androgen receptor binding	+	0.5863	58.63%
Thyroid receptor binding	-	0.6873	68.73%
Glucocorticoid receptor binding	-	0.8039	80.39%
Aromatase binding	+	0.5411	54.11%
PPAR gamma	-	0.7311	73.11%
Honey bee toxicity	-	0.8795	87.95%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8344	83.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.75%	96.38%
CHEMBL259	P32245	Melanocortin receptor 4	90.42%	95.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.81%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.41%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.98%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.67%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.62%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.04%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.88%	91.11%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.92%	98.05%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.37%	95.27%
CHEMBL1937	Q92769	Histone deacetylase 2	80.36%	94.75%

Plants that contains it

• Cyperus alopecuroides

Cross-Links

• PubChem: 12308851
• LOTUS: LTS0016393
• wikiData: Q104375007