3-Hexadeca-7,10,13-trienyl-4-methoxy-5-methylidenefuran-2-one

Details

• Internal ID: e0760d2c-6688-44d6-9c93-56bdf9431f28
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-hexadeca-7,10,13-trienyl-4-methoxy-5-methylidenefuran-2-one
• InChI: InChI=1S/C22H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(24-3)19(2)25-22(20)23/h5-6,8-9,11-12H,2,4,7,10,13-18H2,1,3H3
• InChI Key: UACVRGSPUQDTJA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₃
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.23514488 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.16
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.6722	67.22%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6530	65.30%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.7683	76.83%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.7665	76.65%
P-glycoprotein inhibitior	+	0.7270	72.70%
P-glycoprotein substrate	-	0.8630	86.30%
CYP3A4 substrate	+	0.5445	54.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8600	86.00%
CYP3A4 inhibition	-	0.7986	79.86%
CYP2C9 inhibition	-	0.8305	83.05%
CYP2C19 inhibition	+	0.5216	52.16%
CYP2D6 inhibition	-	0.9042	90.42%
CYP1A2 inhibition	+	0.5163	51.63%
CYP2C8 inhibition	-	0.6180	61.80%
CYP inhibitory promiscuity	+	0.5875	58.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6239	62.39%
Eye corrosion	-	0.8735	87.35%
Eye irritation	-	0.8243	82.43%
Skin irritation	-	0.6904	69.04%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7383	73.83%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5546	55.46%
skin sensitisation	-	0.6849	68.49%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6223	62.23%
Acute Oral Toxicity (c)	III	0.6386	63.86%
Estrogen receptor binding	+	0.6801	68.01%
Androgen receptor binding	-	0.6871	68.71%
Thyroid receptor binding	-	0.4880	48.80%
Glucocorticoid receptor binding	+	0.6685	66.85%
Aromatase binding	-	0.6396	63.96%
PPAR gamma	+	0.6956	69.56%
Honey bee toxicity	-	0.9161	91.61%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9631	96.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.77%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.30%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.26%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.74%	96.09%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	85.16%	90.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.32%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	81.44%	89.63%

Plants that contains it

• Artabotrys hexapetalus

Cross-Links

• PubChem: 163047531
• LOTUS: LTS0256611
• wikiData: Q105268636