3-[3-(5,5-Dimethylcyclohexen-1-yl)prop-2-enyl]furan

Details

• Internal ID: 64a3cc05-3bfc-49ca-b076-946070c3fbe7
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 3-[3-(5,5-dimethylcyclohexen-1-yl)prop-2-enyl]furan
• InChI: InChI=1S/C15H20O/c1-15(2)9-4-7-13(11-15)5-3-6-14-8-10-16-12-14/h3,5,7-8,10,12H,4,6,9,11H2,1-2H3
• InChI Key: IFHROLMRQVKRCC-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O
• Molecular Weight: 216.32 g/mol
• Exact Mass: 216.151415257 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.51
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.8973	89.73%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3167	31.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7535	75.35%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8115	81.15%
P-glycoprotein inhibitior	-	0.9326	93.26%
P-glycoprotein substrate	-	0.8411	84.11%
CYP3A4 substrate	+	0.5050	50.50%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.7534	75.34%
CYP3A4 inhibition	-	0.8088	80.88%
CYP2C9 inhibition	-	0.7483	74.83%
CYP2C19 inhibition	-	0.5994	59.94%
CYP2D6 inhibition	-	0.8712	87.12%
CYP1A2 inhibition	-	0.5870	58.70%
CYP2C8 inhibition	+	0.4656	46.56%
CYP inhibitory promiscuity	+	0.7011	70.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.4945	49.45%
Eye corrosion	-	0.8017	80.17%
Eye irritation	-	0.5875	58.75%
Skin irritation	-	0.5593	55.93%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7117	71.17%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5024	50.24%
skin sensitisation	+	0.8324	83.24%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5238	52.38%
Acute Oral Toxicity (c)	III	0.8591	85.91%
Estrogen receptor binding	-	0.8707	87.07%
Androgen receptor binding	-	0.8241	82.41%
Thyroid receptor binding	-	0.5678	56.78%
Glucocorticoid receptor binding	-	0.7846	78.46%
Aromatase binding	-	0.6709	67.09%
PPAR gamma	-	0.6905	69.05%
Honey bee toxicity	-	0.8965	89.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9930	99.30%

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	93.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.95%	90.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.18%	91.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.99%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.72%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.93%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.85%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.72%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.35%	90.00%

Plants that contains it

• Aristolochia kaempferi

Cross-Links

• PubChem: 73185442
• LOTUS: LTS0211795
• wikiData: Q105376391