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

Details

• Internal ID: 5cfdcd27-53e3-4840-b78f-8f7ec6e1350e
• 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 3-methylpent-2-enoate
• SMILES (Canonical): CCC(=CC(=O)OCC1=C(OC=C1C)CC2=CCCC(=C2C)C)C
• SMILES (Isomeric): CCC(=CC(=O)OCC1=C(OC=C1C)CC2=CCCC(=C2C)C)C
• InChI: InChI=1S/C21H28O3/c1-6-14(2)10-21(22)24-13-19-16(4)12-23-20(19)11-18-9-7-8-15(3)17(18)5/h9-10,12H,6-8,11,13H2,1-5H3
• InChI Key: OJGMISWRBRJHLH-UHFFFAOYSA-N
• Popularity: 0 references 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: 4.50
• Atomic LogP (AlogP): 5.59
• 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	+	1.0000	100.00%
Caco-2	+	0.8778	87.78%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6879	68.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8733	87.33%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9160	91.60%
P-glycoprotein inhibitior	+	0.7141	71.41%
P-glycoprotein substrate	-	0.7970	79.70%
CYP3A4 substrate	+	0.5907	59.07%
CYP2C9 substrate	-	0.5960	59.60%
CYP2D6 substrate	-	0.9009	90.09%
CYP3A4 inhibition	-	0.5246	52.46%
CYP2C9 inhibition	-	0.6054	60.54%
CYP2C19 inhibition	+	0.7120	71.20%
CYP2D6 inhibition	-	0.8865	88.65%
CYP1A2 inhibition	+	0.7224	72.24%
CYP2C8 inhibition	+	0.6319	63.19%
CYP inhibitory promiscuity	+	0.8802	88.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5483	54.83%
Eye corrosion	-	0.9774	97.74%
Eye irritation	-	0.8339	83.39%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.9793	97.93%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8608	86.08%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6896	68.96%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5531	55.31%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.8671	86.71%
Acute Oral Toxicity (c)	III	0.5144	51.44%
Estrogen receptor binding	-	0.4809	48.09%
Androgen receptor binding	+	0.6841	68.41%
Thyroid receptor binding	+	0.5711	57.11%
Glucocorticoid receptor binding	+	0.6046	60.46%
Aromatase binding	-	0.5430	54.30%
PPAR gamma	+	0.7087	70.87%
Honey bee toxicity	-	0.8577	85.77%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.39%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.24%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.26%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.62%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.25%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.62%	99.17%
CHEMBL4208	P20618	Proteasome component C5	88.39%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.30%	83.82%
CHEMBL2664	P23526	Adenosylhomocysteinase	88.12%	86.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.01%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.32%	95.50%

Plants that contains it

• Euryops jacksonii

Cross-Links

• PubChem: 163043054
• LOTUS: LTS0118012
• wikiData: Q105193078