6-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylcyclohex-2-en-1-ol

Details

• Internal ID: 2f3355a3-3d81-4834-8e14-16952c57219c
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylcyclohex-2-en-1-ol
• InChI: InChI=1S/C15H26O3/c1-10-5-6-11(12(16)9-10)15(4)8-7-13(18-15)14(2,3)17/h9,11-13,16-17H,5-8H2,1-4H3
• InChI Key: VGDXLUIAJJCLIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.7702	77.02%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7548	75.48%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9366	93.66%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9037	90.37%
P-glycoprotein inhibitior	-	0.9099	90.99%
P-glycoprotein substrate	-	0.8906	89.06%
CYP3A4 substrate	+	0.6334	63.34%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7522	75.22%
CYP3A4 inhibition	-	0.8217	82.17%
CYP2C9 inhibition	-	0.7738	77.38%
CYP2C19 inhibition	-	0.7134	71.34%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	-	0.7152	71.52%
CYP2C8 inhibition	-	0.6657	66.57%
CYP inhibitory promiscuity	-	0.5849	58.49%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.5203	52.03%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.8661	86.61%
Skin irritation	-	0.5587	55.87%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6178	61.78%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5820	58.20%
skin sensitisation	-	0.6696	66.96%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8183	81.83%
Acute Oral Toxicity (c)	III	0.4566	45.66%
Estrogen receptor binding	-	0.5341	53.41%
Androgen receptor binding	-	0.5940	59.40%
Thyroid receptor binding	+	0.7118	71.18%
Glucocorticoid receptor binding	+	0.5538	55.38%
Aromatase binding	-	0.5728	57.28%
PPAR gamma	-	0.7841	78.41%
Honey bee toxicity	-	0.9009	90.09%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9661	96.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	95.87%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.69%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.76%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.74%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.21%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.69%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.86%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.79%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.38%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.31%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.26%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.32%	86.33%
CHEMBL259	P32245	Melanocortin receptor 4	82.20%	95.38%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	81.98%	98.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.70%	100.00%

Plants that contains it

• Artemisia lucentica

Cross-Links

• PubChem: 163002323
• LOTUS: LTS0208449
• wikiData: Q105285740