5-Dec-9-enyl-3-(2-hydroxy-3-methoxypropyl)oxolan-2-one

Details

• Internal ID: 59e4b5c6-66c2-4060-a689-8194a674ed95
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-dec-9-enyl-3-(2-hydroxy-3-methoxypropyl)oxolan-2-one
• SMILES (Canonical): COCC(CC1CC(OC1=O)CCCCCCCCC=C)O
• SMILES (Isomeric): COCC(CC1CC(OC1=O)CCCCCCCCC=C)O
• InChI: InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-17-13-15(18(20)22-17)12-16(19)14-21-2/h3,15-17,19H,1,4-14H2,2H3
• InChI Key: IYLBDUAAFVBTME-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.23005950 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9173	91.73%
Caco-2	-	0.6093	60.93%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7186	71.86%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5384	53.84%
P-glycoprotein inhibitior	-	0.8673	86.73%
P-glycoprotein substrate	-	0.7361	73.61%
CYP3A4 substrate	+	0.5752	57.52%
CYP2C9 substrate	-	0.6159	61.59%
CYP2D6 substrate	-	0.8342	83.42%
CYP3A4 inhibition	-	0.7396	73.96%
CYP2C9 inhibition	-	0.8978	89.78%
CYP2C19 inhibition	-	0.8420	84.20%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.8072	80.72%
CYP2C8 inhibition	-	0.8476	84.76%
CYP inhibitory promiscuity	-	0.9458	94.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.7054	70.54%
Eye corrosion	-	0.9504	95.04%
Eye irritation	-	0.7609	76.09%
Skin irritation	-	0.5837	58.37%
Skin corrosion	-	0.9013	90.13%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7119	71.19%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5354	53.54%
skin sensitisation	-	0.7638	76.38%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5446	54.46%
Acute Oral Toxicity (c)	III	0.6233	62.33%
Estrogen receptor binding	-	0.5364	53.64%
Androgen receptor binding	-	0.6410	64.10%
Thyroid receptor binding	-	0.5120	51.20%
Glucocorticoid receptor binding	+	0.6366	63.66%
Aromatase binding	-	0.7818	78.18%
PPAR gamma	-	0.5531	55.31%
Honey bee toxicity	-	0.7577	75.77%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6238	62.38%
Fish aquatic toxicity	+	0.7974	79.74%

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	96.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.19%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.97%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.97%	98.95%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	88.65%	92.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.23%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.53%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.50%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.51%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.65%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.26%	94.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.88%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.69%	89.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.22%	95.71%

Plants that contains it

• Sextonia rubra

Cross-Links

• PubChem: 162891340
• LOTUS: LTS0189017
• wikiData: Q104169259