2-[5-[4-(2,2-Dimethyl-6-methylidenecyclohexyl)-2-methylbut-1-enyl]oxolan-3-ylidene]ethanol

Details

• Internal ID: 1a819e8e-f8f9-4e91-8228-7920aa981338
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: 2-[5-[4-(2,2-dimethyl-6-methylidenecyclohexyl)-2-methylbut-1-enyl]oxolan-3-ylidene]ethanol
• InChI: InChI=1S/C20H32O2/c1-15(12-18-13-17(9-11-21)14-22-18)7-8-19-16(2)6-5-10-20(19,3)4/h9,12,18-19,21H,2,5-8,10-11,13-14H2,1,3-4H3
• InChI Key: GWWYMOQDTSHCQP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9685	96.85%
Caco-2	+	0.6674	66.74%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4545	45.45%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8140	81.40%
OATP1B3 inhibitior	+	0.9016	90.16%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.5885	58.85%
P-glycoprotein inhibitior	-	0.6492	64.92%
P-glycoprotein substrate	-	0.7160	71.60%
CYP3A4 substrate	+	0.5982	59.82%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7750	77.50%
CYP3A4 inhibition	-	0.6248	62.48%
CYP2C9 inhibition	-	0.8030	80.30%
CYP2C19 inhibition	-	0.7144	71.44%
CYP2D6 inhibition	-	0.9007	90.07%
CYP1A2 inhibition	-	0.8028	80.28%
CYP2C8 inhibition	+	0.5441	54.41%
CYP inhibitory promiscuity	-	0.6168	61.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.5746	57.46%
Eye corrosion	-	0.9493	94.93%
Eye irritation	-	0.9306	93.06%
Skin irritation	-	0.6400	64.00%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7563	75.63%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.5202	52.02%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8200	82.00%
Acute Oral Toxicity (c)	III	0.7996	79.96%
Estrogen receptor binding	-	0.5753	57.53%
Androgen receptor binding	-	0.5485	54.85%
Thyroid receptor binding	+	0.6364	63.64%
Glucocorticoid receptor binding	+	0.6247	62.47%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6648	66.48%
Honey bee toxicity	-	0.7507	75.07%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9344	93.44%

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	97.20%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.88%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	90.30%	99.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.36%	97.25%
CHEMBL233	P35372	Mu opioid receptor	89.27%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.10%	100.00%
CHEMBL2039	P27338	Monoamine oxidase B	83.52%	92.51%
CHEMBL325	Q13547	Histone deacetylase 1	82.94%	95.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.58%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.26%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	80.75%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	80.72%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.33%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.21%	86.33%

Plants that contains it

• Ophryosporus floribundus

Cross-Links

• PubChem: 162915429
• LOTUS: LTS0036333
• wikiData: Q105022843