[4-[(2S)-2-(4,4-dimethylcyclopenten-1-yl)propyl]furan-3-yl]methanol

Details

• Internal ID: d788d509-b90b-4ace-b9f6-9991ea63a816
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: [4-[(2S)-2-(4,4-dimethylcyclopenten-1-yl)propyl]furan-3-yl]methanol
• InChI: InChI=1S/C15H22O2/c1-11(12-4-5-15(2,3)7-12)6-13-9-17-10-14(13)8-16/h4,9-11,16H,5-8H2,1-3H3/t11-/m0/s1
• InChI Key: HKHFXLOHBNXUKB-NSHDSACASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.7001	70.01%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4474	44.74%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7698	76.98%
P-glycoprotein inhibitior	-	0.9535	95.35%
P-glycoprotein substrate	-	0.8834	88.34%
CYP3A4 substrate	-	0.5340	53.40%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7446	74.46%
CYP3A4 inhibition	-	0.8348	83.48%
CYP2C9 inhibition	-	0.6883	68.83%
CYP2C19 inhibition	-	0.5573	55.73%
CYP2D6 inhibition	-	0.9005	90.05%
CYP1A2 inhibition	-	0.5818	58.18%
CYP2C8 inhibition	-	0.8958	89.58%
CYP inhibitory promiscuity	+	0.6102	61.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.5436	54.36%
Eye corrosion	-	0.9443	94.43%
Eye irritation	-	0.7606	76.06%
Skin irritation	-	0.6553	65.53%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7829	78.29%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5916	59.16%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4823	48.23%
Acute Oral Toxicity (c)	III	0.6380	63.80%
Estrogen receptor binding	-	0.7980	79.80%
Androgen receptor binding	-	0.6719	67.19%
Thyroid receptor binding	-	0.5155	51.55%
Glucocorticoid receptor binding	-	0.6786	67.86%
Aromatase binding	-	0.6630	66.30%
PPAR gamma	-	0.7226	72.26%
Honey bee toxicity	-	0.9406	94.06%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9904	99.04%

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	97.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.79%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.79%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.74%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.65%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.96%	97.25%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.87%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.65%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101634578
• LOTUS: LTS0159812
• wikiData: Q104401909