[2-[(5,6-Dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl]methyl 4-methylpent-2-enoate

Details

• Internal ID: 9a99b3c2-e072-4540-8e9a-7c9060a893c3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [2-[(5,6-dimethylcyclohexa-1,5-dien-1-yl)methyl]-4-methylfuran-3-yl]methyl 4-methylpent-2-enoate
• SMILES (Canonical): CC1=C(C(=CCC1)CC2=C(C(=CO2)C)COC(=O)C=CC(C)C)C
• SMILES (Isomeric): CC1=C(C(=CCC1)CC2=C(C(=CO2)C)COC(=O)C=CC(C)C)C
• InChI: InChI=1S/C21H28O3/c1-14(2)9-10-21(22)24-13-19-16(4)12-23-20(19)11-18-8-6-7-15(3)17(18)5/h8-10,12,14H,6-7,11,13H2,1-5H3
• InChI Key: WVTBXBYPYMHVRA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₃
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.20384475 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8489	84.89%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8014	80.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8653	86.53%
OATP1B3 inhibitior	+	0.9160	91.60%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9284	92.84%
P-glycoprotein inhibitior	+	0.7535	75.35%
P-glycoprotein substrate	-	0.8569	85.69%
CYP3A4 substrate	+	0.5639	56.39%
CYP2C9 substrate	+	0.6023	60.23%
CYP2D6 substrate	-	0.8981	89.81%
CYP3A4 inhibition	-	0.6017	60.17%
CYP2C9 inhibition	-	0.5464	54.64%
CYP2C19 inhibition	+	0.6524	65.24%
CYP2D6 inhibition	-	0.8729	87.29%
CYP1A2 inhibition	+	0.7184	71.84%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.8031	80.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7428	74.28%
Carcinogenicity (trinary)	Non-required	0.5491	54.91%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.9481	94.81%
Skin irritation	-	0.7566	75.66%
Skin corrosion	-	0.9788	97.88%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8188	81.88%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.5838	58.38%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5730	57.30%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.8926	89.26%
Acute Oral Toxicity (c)	III	0.4485	44.85%
Estrogen receptor binding	+	0.5396	53.96%
Androgen receptor binding	+	0.6326	63.26%
Thyroid receptor binding	+	0.6130	61.30%
Glucocorticoid receptor binding	+	0.7408	74.08%
Aromatase binding	-	0.6298	62.98%
PPAR gamma	+	0.6976	69.76%
Honey bee toxicity	-	0.8515	85.15%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9972	99.72%

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	96.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.88%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.66%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.03%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.45%	89.00%
CHEMBL4208	P20618	Proteasome component C5	86.59%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.26%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.11%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.53%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.48%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.13%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.79%	99.15%

Plants that contains it

• Euryops jacksonii

Cross-Links

• PubChem: 162844451
• LOTUS: LTS0204380
• wikiData: Q105313729