2-(3,8-Dimethylnona-3,7-dienyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

Details

• Internal ID: a4a45ef7-0e37-4951-8058-6ee76f8816f6
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 2-(3,8-dimethylnona-3,7-dienyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
• SMILES (Canonical): CC(=CCCC=C(C)CCC1C(C2CCC1(O2)C)(C)C)C
• SMILES (Isomeric): CC(=CCCC=C(C)CCC1C(C2CCC1(O2)C)(C)C)C
• InChI: InChI=1S/C20H34O/c1-15(2)9-7-8-10-16(3)11-12-17-19(4,5)18-13-14-20(17,6)21-18/h9-10,17-18H,7-8,11-14H2,1-6H3
• InChI Key: AQSIUPQOWSEZOG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O
• Molecular Weight: 290.50 g/mol
• Exact Mass: 290.260965704 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.05
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.7745	77.45%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4048	40.48%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.8887	88.87%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6521	65.21%
P-glycoprotein inhibitior	-	0.8069	80.69%
P-glycoprotein substrate	-	0.8824	88.24%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7599	75.99%
CYP3A4 inhibition	-	0.8403	84.03%
CYP2C9 inhibition	-	0.8298	82.98%
CYP2C19 inhibition	-	0.6721	67.21%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.6329	63.29%
CYP2C8 inhibition	-	0.8181	81.81%
CYP inhibitory promiscuity	-	0.5310	53.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5257	52.57%
Eye corrosion	-	0.9536	95.36%
Eye irritation	-	0.7888	78.88%
Skin irritation	+	0.5153	51.53%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4905	49.05%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6744	67.44%
skin sensitisation	+	0.8141	81.41%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5685	56.85%
Acute Oral Toxicity (c)	III	0.7782	77.82%
Estrogen receptor binding	+	0.6102	61.02%
Androgen receptor binding	-	0.5939	59.39%
Thyroid receptor binding	+	0.6138	61.38%
Glucocorticoid receptor binding	-	0.4798	47.98%
Aromatase binding	-	0.5392	53.92%
PPAR gamma	+	0.6089	60.89%
Honey bee toxicity	-	0.7534	75.34%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9691	96.91%

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	96.72%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.44%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.96%	96.09%
CHEMBL233	P35372	Mu opioid receptor	88.82%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.08%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.59%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.77%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.94%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.93%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.73%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.91%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.65%	95.93%

Plants that contains it

• Nassauvia argentea

Cross-Links

• PubChem: 162941183
• LOTUS: LTS0228272
• wikiData: Q104917035