3-Hexadec-9-enylidene-5-(hydroxymethyl)-5-methyloxolan-2-one

Details

• Internal ID: 35d2fa6f-25cd-4ddb-a8a4-52b70cd24652
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-hexadec-9-enylidene-5-(hydroxymethyl)-5-methyloxolan-2-one
• InChI: InChI=1S/C22H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-22(2,19-23)25-21(20)24/h8-9,17,23H,3-7,10-16,18-19H2,1-2H3
• InChI Key: WAOINSYXSKSPET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₃
• Molecular Weight: 350.50 g/mol
• Exact Mass: 350.28209507 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 5.87
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.7012	70.12%
Blood Brain Barrier	+	0.6355	63.55%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7786	77.86%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8177	81.77%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.8012	80.12%
OCT2 inhibitior	-	0.5070	50.70%
BSEP inhibitior	+	0.7449	74.49%
P-glycoprotein inhibitior	-	0.6008	60.08%
P-glycoprotein substrate	-	0.9187	91.87%
CYP3A4 substrate	+	0.5368	53.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.5797	57.97%
CYP2C9 inhibition	-	0.8432	84.32%
CYP2C19 inhibition	-	0.8390	83.90%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.7264	72.64%
CYP2C8 inhibition	-	0.8342	83.42%
CYP inhibitory promiscuity	-	0.8366	83.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5947	59.47%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.5717	57.17%
Skin irritation	-	0.6351	63.51%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3711	37.11%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6897	68.97%
skin sensitisation	-	0.7760	77.60%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7086	70.86%
Acute Oral Toxicity (c)	III	0.6088	60.88%
Estrogen receptor binding	-	0.4789	47.89%
Androgen receptor binding	-	0.6113	61.13%
Thyroid receptor binding	+	0.5138	51.38%
Glucocorticoid receptor binding	+	0.5570	55.70%
Aromatase binding	-	0.6255	62.55%
PPAR gamma	+	0.6156	61.56%
Honey bee toxicity	-	0.9769	97.69%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7195	71.95%
Fish aquatic toxicity	+	0.9440	94.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL299	P17252	Protein kinase C alpha	99.08%	98.03%
CHEMBL230	P35354	Cyclooxygenase-2	98.65%	89.63%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.42%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.60%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.85%	97.29%
CHEMBL2996	Q05655	Protein kinase C delta	86.42%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.17%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.07%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.52%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.04%	96.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.07%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	82.51%	94.73%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.53%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.61%	94.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.05%	91.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72957619
• LOTUS: LTS0263597
• wikiData: Q104200052