2-(5-Decyl-2-oxooxolan-3-yl)acetaldehyde

Details

• Internal ID: abfddd9f-4d82-4661-b14e-91faecb24b65
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 2-(5-decyl-2-oxooxolan-3-yl)acetaldehyde
• SMILES (Canonical): CCCCCCCCCCC1CC(C(=O)O1)CC=O
• SMILES (Isomeric): CCCCCCCCCCC1CC(C(=O)O1)CC=O
• InChI: InChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-15-13-14(11-12-17)16(18)19-15/h12,14-15H,2-11,13H2,1H3
• InChI Key: HFRTUPRNAAOTDU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₃
• Molecular Weight: 268.39 g/mol
• Exact Mass: 268.20384475 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.5330	53.30%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7113	71.13%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6779	67.79%
P-glycoprotein inhibitior	-	0.8314	83.14%
P-glycoprotein substrate	-	0.6833	68.33%
CYP3A4 substrate	-	0.5338	53.38%
CYP2C9 substrate	+	0.7977	79.77%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	-	0.9187	91.87%
CYP2C9 inhibition	-	0.8895	88.95%
CYP2C19 inhibition	-	0.7757	77.57%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.7696	76.96%
CYP2C8 inhibition	-	0.8714	87.14%
CYP inhibitory promiscuity	-	0.9442	94.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6969	69.69%
Eye corrosion	-	0.8302	83.02%
Eye irritation	+	0.7971	79.71%
Skin irritation	+	0.7341	73.41%
Skin corrosion	-	0.7519	75.19%
Ames mutagenesis	-	0.8678	86.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6690	66.90%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5701	57.01%
skin sensitisation	-	0.8423	84.23%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8764	87.64%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.7723	77.23%
Acute Oral Toxicity (c)	III	0.8045	80.45%
Estrogen receptor binding	-	0.4808	48.08%
Androgen receptor binding	-	0.5297	52.97%
Thyroid receptor binding	+	0.5931	59.31%
Glucocorticoid receptor binding	-	0.4743	47.43%
Aromatase binding	-	0.7945	79.45%
PPAR gamma	-	0.5588	55.88%
Honey bee toxicity	-	0.9413	94.13%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7704	77.04%
Fish aquatic toxicity	+	0.9633	96.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	98.30%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.59%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.15%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.08%	97.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.41%	92.08%
CHEMBL2581	P07339	Cathepsin D	88.48%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.71%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.07%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	83.33%	97.79%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.05%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.85%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.20%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.18%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.16%	90.24%

Plants that contains it

• Sextonia rubra

Cross-Links

• PubChem: 162820242
• LOTUS: LTS0048343
• wikiData: Q104167801