4,10-Dimethyl-7-propan-2-yl-11-oxatricyclo[6.2.1.01,6]undec-4-ene

Details

• Internal ID: 9b33ae99-2287-4c60-8b54-dfb18d9879a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4,10-dimethyl-7-propan-2-yl-11-oxatricyclo[6.2.1.01,6]undec-4-ene
• InChI: InChI=1S/C15H24O/c1-9(2)14-12-7-10(3)5-6-15(12)11(4)8-13(14)16-15/h7,9,11-14H,5-6,8H2,1-4H3
• InChI Key: DQYKEJCVAMRGAR-UHFFFAOYSA-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): 9.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 1
• 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	+	0.9966	99.66%
Caco-2	+	0.9257	92.57%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.3514	35.14%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9328	93.28%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.7620	76.20%
CYP3A4 substrate	-	0.5093	50.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7022	70.22%
CYP3A4 inhibition	-	0.8146	81.46%
CYP2C9 inhibition	-	0.6704	67.04%
CYP2C19 inhibition	+	0.7213	72.13%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.6126	61.26%
CYP2C8 inhibition	-	0.8606	86.06%
CYP inhibitory promiscuity	-	0.5340	53.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5031	50.31%
Eye corrosion	-	0.9679	96.79%
Eye irritation	-	0.7044	70.44%
Skin irritation	-	0.6527	65.27%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.7778	77.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5349	53.49%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5356	53.56%
skin sensitisation	+	0.7064	70.64%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7436	74.36%
Acute Oral Toxicity (c)	III	0.8148	81.48%
Estrogen receptor binding	-	0.7616	76.16%
Androgen receptor binding	-	0.6167	61.67%
Thyroid receptor binding	-	0.5844	58.44%
Glucocorticoid receptor binding	-	0.6561	65.61%
Aromatase binding	-	0.8197	81.97%
PPAR gamma	-	0.8060	80.60%
Honey bee toxicity	-	0.6766	67.66%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9739	97.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.13%	93.40%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	91.31%	95.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.24%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	90.87%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.47%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.90%	86.00%
CHEMBL299	P17252	Protein kinase C alpha	86.21%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.98%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.58%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.48%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.62%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.56%	96.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.12%	97.23%

Plants that contains it

• Pulicaria gnaphalodes

Cross-Links

• PubChem: 6429184
• LOTUS: LTS0231557
• wikiData: Q104987276