3,5-Diethyl-2-methyl-5-pent-1-enyloxolan-2-ol

Details

• Internal ID: 9d9e02c5-7249-43f9-b2c9-453cb96a86e8
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 3,5-diethyl-2-methyl-5-pent-1-enyloxolan-2-ol
• InChI: InChI=1S/C14H26O2/c1-5-8-9-10-14(7-3)11-12(6-2)13(4,15)16-14/h9-10,12,15H,5-8,11H2,1-4H3
• InChI Key: YUFOLFJAYLDZGK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₂
• Molecular Weight: 226.35 g/mol
• Exact Mass: 226.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.65
• 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	+	0.9882	98.82%
Caco-2	+	0.8639	86.39%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4795	47.95%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	+	0.8997	89.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8362	83.62%
P-glycoprotein inhibitior	-	0.9425	94.25%
P-glycoprotein substrate	-	0.8493	84.93%
CYP3A4 substrate	-	0.5305	53.05%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8008	80.08%
CYP3A4 inhibition	-	0.6366	63.66%
CYP2C9 inhibition	-	0.7928	79.28%
CYP2C19 inhibition	-	0.6941	69.41%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.6247	62.47%
CYP2C8 inhibition	-	0.8130	81.30%
CYP inhibitory promiscuity	-	0.7239	72.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5923	59.23%
Eye corrosion	-	0.9352	93.52%
Eye irritation	-	0.8041	80.41%
Skin irritation	+	0.5371	53.71%
Skin corrosion	-	0.8256	82.56%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4624	46.24%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.6401	64.01%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6456	64.56%
Acute Oral Toxicity (c)	III	0.7257	72.57%
Estrogen receptor binding	-	0.6594	65.94%
Androgen receptor binding	-	0.7050	70.50%
Thyroid receptor binding	+	0.6426	64.26%
Glucocorticoid receptor binding	-	0.6113	61.13%
Aromatase binding	-	0.7339	73.39%
PPAR gamma	-	0.6074	60.74%
Honey bee toxicity	-	0.8856	88.56%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8643	86.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.57%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.75%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.38%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.23%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.53%	89.34%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.27%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.92%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.75%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.53%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.08%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.69%	92.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.68%	96.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.26%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.11%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051259
• LOTUS: LTS0120040
• wikiData: Q105362800