5-Heptadec-13-enyl-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one

Details

• Internal ID: c841fd91-8abe-41a3-98ab-6880f640fa3a
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-heptadec-13-enyl-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one
• InChI: InChI=1S/C23H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)21(25)20(19-24)22(26)27-23/h5-6,20-21,24-25H,3-4,7-19H2,1-2H3
• InChI Key: MUZOSRHMQKTZQO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₂O₄
• Molecular Weight: 382.60 g/mol
• Exact Mass: 382.30830982 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.31
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8686	86.86%
Caco-2	-	0.5552	55.52%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7624	76.24%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.8209	82.09%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6570	65.70%
P-glycoprotein inhibitior	-	0.6172	61.72%
P-glycoprotein substrate	-	0.7940	79.40%
CYP3A4 substrate	+	0.5447	54.47%
CYP2C9 substrate	-	0.8397	83.97%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.7003	70.03%
CYP2C9 inhibition	-	0.8311	83.11%
CYP2C19 inhibition	-	0.8328	83.28%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	-	0.7896	78.96%
CYP2C8 inhibition	-	0.8850	88.50%
CYP inhibitory promiscuity	-	0.8574	85.74%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6967	69.67%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.6488	64.88%
Skin irritation	-	0.6072	60.72%
Skin corrosion	-	0.9466	94.66%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4495	44.95%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6764	67.64%
skin sensitisation	-	0.8911	89.11%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6994	69.94%
Acute Oral Toxicity (c)	III	0.5960	59.60%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5519	55.19%
Thyroid receptor binding	-	0.5718	57.18%
Glucocorticoid receptor binding	+	0.5856	58.56%
Aromatase binding	-	0.6098	60.98%
PPAR gamma	+	0.5179	51.79%
Honey bee toxicity	-	0.9555	95.55%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6287	62.87%
Fish aquatic toxicity	+	0.9308	93.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.07%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.69%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.27%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.58%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.33%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	84.93%	98.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.21%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	83.93%	94.75%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.79%	94.66%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.93%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.16%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.19%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73836990
• LOTUS: LTS0197771
• wikiData: Q105172867