4-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]cyclohexene-1-carbaldehyde

Details

• Internal ID: 9252997e-90ee-4dcc-b9bf-b163a52c283c
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 4-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]cyclohexene-1-carbaldehyde
• SMILES (Canonical): CC1(CCC(O1)C(C)(C)O)C2CCC(=CC2)C=O
• SMILES (Isomeric): CC1(CCC(O1)C(C)(C)O)C2CCC(=CC2)C=O
• InChI: InChI=1S/C15H24O3/c1-14(2,17)13-8-9-15(3,18-13)12-6-4-11(10-16)5-7-12/h4,10,12-13,17H,5-9H2,1-3H3
• InChI Key: APVCGYYDRRKEGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.8149	81.49%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7733	77.33%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9178	91.78%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9236	92.36%
P-glycoprotein inhibitior	-	0.9105	91.05%
P-glycoprotein substrate	-	0.8912	89.12%
CYP3A4 substrate	+	0.6068	60.68%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.8061	80.61%
CYP2C9 inhibition	-	0.6366	63.66%
CYP2C19 inhibition	-	0.6483	64.83%
CYP2D6 inhibition	-	0.9218	92.18%
CYP1A2 inhibition	-	0.7110	71.10%
CYP2C8 inhibition	-	0.7522	75.22%
CYP inhibitory promiscuity	-	0.6646	66.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.5600	56.00%
Eye corrosion	-	0.9631	96.31%
Eye irritation	-	0.8429	84.29%
Skin irritation	-	0.5590	55.90%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4752	47.52%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6055	60.55%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6065	60.65%
Acute Oral Toxicity (c)	III	0.5678	56.78%
Estrogen receptor binding	+	0.6066	60.66%
Androgen receptor binding	-	0.6846	68.46%
Thyroid receptor binding	+	0.6516	65.16%
Glucocorticoid receptor binding	+	0.6069	60.69%
Aromatase binding	-	0.6565	65.65%
PPAR gamma	-	0.6786	67.86%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9654	96.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.20%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.01%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.11%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.10%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.81%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.46%	94.45%
CHEMBL1871	P10275	Androgen Receptor	82.12%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.94%	96.61%
CHEMBL5028	O14672	ADAM10	81.68%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	81.16%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.38%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.10%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.10%	95.89%

Plants that contains it

• Gochnatia vernonioides
• Pleiotaxis rugosa

Cross-Links

• PubChem: 15628197
• LOTUS: LTS0072486
• wikiData: Q104916567