5-Hydroxy-3-tetradecylideneoxan-2-one

Details

• Internal ID: 830eb6d8-1536-4962-bb69-d03686230699
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 5-hydroxy-3-tetradecylideneoxan-2-one
• InChI: InChI=1S/C19H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(20)16-22-19(17)21/h14,18,20H,2-13,15-16H2,1H3
• InChI Key: KQDQXJXWFRWWFK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₃
• Molecular Weight: 310.50 g/mol
• Exact Mass: 310.25079494 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.7343	73.43%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7605	76.05%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6373	63.73%
P-glycoprotein inhibitior	-	0.8262	82.62%
P-glycoprotein substrate	-	0.8400	84.00%
CYP3A4 substrate	-	0.5491	54.91%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.8874	88.74%
CYP2C9 inhibition	-	0.9478	94.78%
CYP2C19 inhibition	-	0.7027	70.27%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	-	0.8078	80.78%
CYP2C8 inhibition	-	0.8903	89.03%
CYP inhibitory promiscuity	-	0.9213	92.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6816	68.16%
Eye corrosion	-	0.9671	96.71%
Eye irritation	+	0.7880	78.80%
Skin irritation	-	0.5423	54.23%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.8354	83.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6559	65.59%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6667	66.67%
skin sensitisation	-	0.7063	70.63%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5186	51.86%
Acute Oral Toxicity (c)	III	0.6142	61.42%
Estrogen receptor binding	-	0.6096	60.96%
Androgen receptor binding	-	0.6693	66.93%
Thyroid receptor binding	+	0.7007	70.07%
Glucocorticoid receptor binding	+	0.5371	53.71%
Aromatase binding	-	0.7857	78.57%
PPAR gamma	-	0.5993	59.93%
Honey bee toxicity	-	0.9709	97.09%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7806	78.06%
Fish aquatic toxicity	+	0.9122	91.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.24%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	94.81%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.09%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.25%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.46%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.13%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	88.12%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	85.84%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.48%	89.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.11%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.76%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.26%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.75%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	82.66%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.43%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.65%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.60%	99.23%

Plants that contains it

• Persea major

Cross-Links

• PubChem: 5155345
• LOTUS: LTS0182933
• wikiData: Q105144491