3-Methyl-2-(3-methylbut-2-en-1-yl)-2,5-dihydrofuran-2-ol

Details

• Internal ID: 2062fff7-39ca-438e-b4b2-eecaf99fdc16
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 4-methyl-5-(3-methylbut-2-enyl)-2H-furan-5-ol
• SMILES (Canonical): CC1=CCOC1(CC=C(C)C)O
• SMILES (Isomeric): CC1=CCOC1(CC=C(C)C)O
• InChI: InChI=1S/C10H16O2/c1-8(2)4-6-10(11)9(3)5-7-12-10/h4-5,11H,6-7H2,1-3H3
• InChI Key: MTDYTTVKGSRFCY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• DTXSID20768110
• 3-Methyl-2-(3-methylbut-2-en-1-yl)-2,5-dihydrofuran-2-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9802	98.02%
Caco-2	+	0.7244	72.44%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6901	69.01%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9444	94.44%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8721	87.21%
P-glycoprotein inhibitior	-	0.9847	98.47%
P-glycoprotein substrate	-	0.9372	93.72%
CYP3A4 substrate	-	0.6162	61.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7950	79.50%
CYP3A4 inhibition	-	0.8595	85.95%
CYP2C9 inhibition	-	0.8604	86.04%
CYP2C19 inhibition	-	0.7753	77.53%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.8198	81.98%
CYP2C8 inhibition	-	0.9664	96.64%
CYP inhibitory promiscuity	-	0.7865	78.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6179	61.79%
Eye corrosion	-	0.9501	95.01%
Eye irritation	+	0.7547	75.47%
Skin irritation	-	0.6337	63.37%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7588	75.88%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6804	68.04%
skin sensitisation	-	0.5808	58.08%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5275	52.75%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7042	70.42%
Acute Oral Toxicity (c)	III	0.7036	70.36%
Estrogen receptor binding	-	0.8747	87.47%
Androgen receptor binding	-	0.8468	84.68%
Thyroid receptor binding	-	0.8538	85.38%
Glucocorticoid receptor binding	-	0.7946	79.46%
Aromatase binding	-	0.8055	80.55%
PPAR gamma	-	0.8684	86.84%
Honey bee toxicity	-	0.9623	96.23%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9048	90.48%

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	93.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.76%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.24%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.26%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.09%	90.24%

Plants that contains it

• Artemisia pallens

Cross-Links

• PubChem: 71341099
• LOTUS: LTS0170515
• wikiData: Q82726264