3-[(E)-1-hydroxy-2-methyldec-2-enylidene]-5-propanoylfuran-2-one

Details

• Internal ID: 9fa1ee66-9cf0-423f-9832-6a519a6fe022
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-[(E)-1-hydroxy-2-methyldec-2-enylidene]-5-propanoylfuran-2-one
• InChI: InChI=1S/C18H26O4/c1-4-6-7-8-9-10-11-13(3)17(20)14-12-16(15(19)5-2)22-18(14)21/h11-12,20H,4-10H2,1-3H3/b13-11+,17-14?
• InChI Key: WCPYCTRXCHJSFX-UAPPKNTNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9560	95.60%
Caco-2	+	0.7544	75.44%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7191	71.91%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8073	80.73%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7342	73.42%
P-glycoprotein inhibitior	-	0.7926	79.26%
P-glycoprotein substrate	-	0.8286	82.86%
CYP3A4 substrate	-	0.5377	53.77%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.8893	88.93%
CYP3A4 inhibition	-	0.5575	55.75%
CYP2C9 inhibition	-	0.8403	84.03%
CYP2C19 inhibition	+	0.5367	53.67%
CYP2D6 inhibition	-	0.8955	89.55%
CYP1A2 inhibition	-	0.5965	59.65%
CYP2C8 inhibition	-	0.6576	65.76%
CYP inhibitory promiscuity	-	0.8944	89.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6298	62.98%
Eye corrosion	-	0.9760	97.60%
Eye irritation	-	0.6409	64.09%
Skin irritation	+	0.6314	63.14%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6691	66.91%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5787	57.87%
skin sensitisation	-	0.8505	85.05%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6320	63.20%
Acute Oral Toxicity (c)	III	0.4865	48.65%
Estrogen receptor binding	+	0.5927	59.27%
Androgen receptor binding	+	0.5843	58.43%
Thyroid receptor binding	+	0.5640	56.40%
Glucocorticoid receptor binding	+	0.5883	58.83%
Aromatase binding	-	0.5565	55.65%
PPAR gamma	+	0.7423	74.23%
Honey bee toxicity	-	0.9683	96.83%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7560	75.60%
Fish aquatic toxicity	+	0.9839	98.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.51%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.05%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	93.22%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.05%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.45%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.64%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.15%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	82.82%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.60%	94.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.38%	85.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.23%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.01%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102448589
• LOTUS: LTS0173432
• wikiData: Q105302015