[(3E)-1-(7-formylcyclopenta[c]pyran-4-yl)-4,8-dimethylnona-3,7-dien-2-yl] acetate

Details

• Internal ID: 55e66d5e-2237-4085-8a23-c62f1f8bc7a8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(3E)-1-(7-formylcyclopenta[c]pyran-4-yl)-4,8-dimethylnona-3,7-dien-2-yl] acetate
• InChI: InChI=1S/C22H26O4/c1-15(2)6-5-7-16(3)10-20(26-17(4)24)11-19-13-25-14-22-18(12-23)8-9-21(19)22/h6,8-10,12-14,20H,5,7,11H2,1-4H3/b16-10+
• InChI Key: OHTVVNDAIHLKNH-MHWRWJLKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₄
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.18310931 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.36
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.7820	78.20%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6940	69.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7817	78.17%
OATP1B3 inhibitior	+	0.8813	88.13%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9783	97.83%
P-glycoprotein inhibitior	+	0.8107	81.07%
P-glycoprotein substrate	-	0.6885	68.85%
CYP3A4 substrate	+	0.5949	59.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.6986	69.86%
CYP2C9 inhibition	-	0.5795	57.95%
CYP2C19 inhibition	-	0.5234	52.34%
CYP2D6 inhibition	-	0.8589	85.89%
CYP1A2 inhibition	+	0.5984	59.84%
CYP2C8 inhibition	+	0.5581	55.81%
CYP inhibitory promiscuity	-	0.5188	51.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6976	69.76%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.9035	90.35%
Skin irritation	-	0.7378	73.78%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9082	90.82%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6863	68.63%
skin sensitisation	-	0.5476	54.76%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6450	64.50%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7925	79.25%
Acute Oral Toxicity (c)	III	0.6116	61.16%
Estrogen receptor binding	+	0.7498	74.98%
Androgen receptor binding	+	0.5776	57.76%
Thyroid receptor binding	+	0.5980	59.80%
Glucocorticoid receptor binding	+	0.7582	75.82%
Aromatase binding	+	0.5583	55.83%
PPAR gamma	+	0.8090	80.90%
Honey bee toxicity	-	0.8048	80.48%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9896	98.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.25%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.61%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.99%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.89%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.25%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.20%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.53%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10338229
• LOTUS: LTS0230288
• wikiData: Q105192265