2-(5-Dec-9-enyl-2-oxooxolan-3-yl)acetic acid

Details

• Internal ID: afa2d04c-dc0d-4073-9b95-a52165f07afa
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 2-(5-dec-9-enyl-2-oxooxolan-3-yl)acetic acid
• SMILES (Canonical): C=CCCCCCCCCC1CC(C(=O)O1)CC(=O)O
• SMILES (Isomeric): C=CCCCCCCCCC1CC(C(=O)O1)CC(=O)O
• InChI: InChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-10-14-11-13(12-15(17)18)16(19)20-14/h2,13-14H,1,3-12H2,(H,17,18)
• InChI Key: FQFANWKSMOTSKK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9006	90.06%
Caco-2	-	0.8103	81.03%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8325	83.25%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9216	92.16%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7934	79.34%
P-glycoprotein inhibitior	-	0.8798	87.98%
P-glycoprotein substrate	-	0.8342	83.42%
CYP3A4 substrate	-	0.5268	52.68%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.8264	82.64%
CYP2C9 inhibition	-	0.9356	93.56%
CYP2C19 inhibition	-	0.8847	88.47%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	-	0.9260	92.60%
CYP2C8 inhibition	-	0.8483	84.83%
CYP inhibitory promiscuity	-	0.9751	97.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9528	95.28%
Carcinogenicity (trinary)	Non-required	0.7335	73.35%
Eye corrosion	-	0.8350	83.50%
Eye irritation	+	0.6605	66.05%
Skin irritation	-	0.5905	59.05%
Skin corrosion	-	0.8889	88.89%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4076	40.76%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.8267	82.67%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4917	49.17%
Acute Oral Toxicity (c)	III	0.7105	71.05%
Estrogen receptor binding	+	0.5641	56.41%
Androgen receptor binding	-	0.5930	59.30%
Thyroid receptor binding	+	0.6442	64.42%
Glucocorticoid receptor binding	+	0.7049	70.49%
Aromatase binding	-	0.7006	70.06%
PPAR gamma	+	0.7615	76.15%
Honey bee toxicity	-	0.9023	90.23%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8918	89.18%

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	93.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.68%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.61%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.87%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.12%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.62%	98.95%
CHEMBL1829	O15379	Histone deacetylase 3	81.66%	95.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.51%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.20%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.70%	91.19%

Plants that contains it

• Sextonia rubra

Cross-Links

• PubChem: 163018272
• LOTUS: LTS0204966
• wikiData: Q104166673