6,10,10-Trimethyl-2-methylidene-5-oxatricyclo[7.2.0.04,6]undecane

Details

• Internal ID: ae57ce18-02b2-487a-81c5-6c1ae2e32477
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: 6,10,10-trimethyl-2-methylidene-5-oxatricyclo[7.2.0.04,6]undecane
• SMILES (Canonical): CC1(CC2C1CCC3(C(O3)CC2=C)C)C
• SMILES (Isomeric): CC1(CC2C1CCC3(C(O3)CC2=C)C)C
• InChI: InChI=1S/C14H22O/c1-9-7-12-14(4,15-12)6-5-11-10(9)8-13(11,2)3/h10-12H,1,5-8H2,2-4H3
• InChI Key: AMTSLHRSERHBCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O
• Molecular Weight: 206.32 g/mol
• Exact Mass: 206.167065321 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.55
• 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	+	0.9896	98.96%
Caco-2	+	0.7202	72.02%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5157	51.57%
OATP2B1 inhibitior	-	0.8451	84.51%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9266	92.66%
P-glycoprotein inhibitior	-	0.9154	91.54%
P-glycoprotein substrate	-	0.8938	89.38%
CYP3A4 substrate	+	0.6009	60.09%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	-	0.7466	74.66%
CYP3A4 inhibition	-	0.8308	83.08%
CYP2C9 inhibition	+	0.8949	89.49%
CYP2C19 inhibition	+	0.8994	89.94%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.9106	91.06%
CYP2C8 inhibition	-	0.7256	72.56%
CYP inhibitory promiscuity	-	0.8510	85.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.5289	52.89%
Eye corrosion	-	0.9112	91.12%
Eye irritation	+	0.7467	74.67%
Skin irritation	+	0.5497	54.97%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4884	48.84%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5464	54.64%
skin sensitisation	+	0.7296	72.96%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5465	54.65%
Acute Oral Toxicity (c)	III	0.8166	81.66%
Estrogen receptor binding	-	0.7329	73.29%
Androgen receptor binding	-	0.5069	50.69%
Thyroid receptor binding	-	0.7052	70.52%
Glucocorticoid receptor binding	-	0.5565	55.65%
Aromatase binding	-	0.7234	72.34%
PPAR gamma	-	0.7246	72.46%
Honey bee toxicity	-	0.7939	79.39%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9449	94.49%

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	93.35%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.96%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.99%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.89%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.73%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	88.15%	95.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.96%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.76%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.11%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.12%	97.14%
CHEMBL3920	Q04759	Protein kinase C theta	80.75%	97.69%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 5155838
• LOTUS: LTS0010272
• wikiData: Q104914945