2-Furanol, 5-ethenyltetrahydro-5-methyl-2-(1-methylethyl)-

Details

• Internal ID: 593309d9-d012-47e4-bcf3-c5b9ec206161
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 5-ethenyl-5-methyl-2-propan-2-yloxolan-2-ol
• SMILES (Canonical): CC(C)C1(CCC(O1)(C)C=C)O
• SMILES (Isomeric): CC(C)C1(CCC(O1)(C)C=C)O
• InChI: InChI=1S/C10H18O2/c1-5-9(4)6-7-10(11,12-9)8(2)3/h5,8,11H,1,6-7H2,2-4H3
• InChI Key: XPADGWGAXTYHEE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 2-Furanol, 5-ethenyltetrahydro-5-methyl-2-(1-methylethyl)-
• 5-Ethenyltetrahydro-5-methyl-2-(1-methylethyl)-2-furanol
• DTXSID30887548

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	+	0.5096	50.96%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4846	48.46%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.8910	89.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9634	96.34%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.9596	95.96%
CYP3A4 substrate	-	0.5716	57.16%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.7963	79.63%
CYP3A4 inhibition	-	0.8580	85.80%
CYP2C9 inhibition	-	0.8226	82.26%
CYP2C19 inhibition	-	0.7273	72.73%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.6840	68.40%
CYP2C8 inhibition	-	0.9779	97.79%
CYP inhibitory promiscuity	-	0.9193	91.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.5759	57.59%
Eye corrosion	-	0.8712	87.12%
Eye irritation	+	0.6461	64.61%
Skin irritation	+	0.6067	60.67%
Skin corrosion	-	0.7388	73.88%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6010	60.10%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5925	59.25%
skin sensitisation	+	0.6644	66.44%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5719	57.19%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7065	70.65%
Acute Oral Toxicity (c)	III	0.7565	75.65%
Estrogen receptor binding	-	0.7080	70.80%
Androgen receptor binding	-	0.8025	80.25%
Thyroid receptor binding	-	0.7407	74.07%
Glucocorticoid receptor binding	-	0.6855	68.55%
Aromatase binding	-	0.7776	77.76%
PPAR gamma	-	0.7921	79.21%
Honey bee toxicity	-	0.8471	84.71%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.6770	67.70%

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	92.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.22%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	80.55%	94.75%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	80.52%	98.33%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.10%	97.56%

Plants that contains it

• Artemisia argyi
• Elsholtzia splendens
• Ephedra sinica
• Eupatorium fortunei
• Ficus carica
• Illicium difengpi
• Magnolia liliiflora
• Paederia foetida
• Rhodiola crenulata

Cross-Links

• PubChem: 111405
• NPASS: NPC144403