[2-(2,5-Diacetyloxy-3-methoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate

Details

• Internal ID: d942e7a3-2214-4b50-835b-3b525daf60ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-(2,5-diacetyloxy-3-methoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C25H32O7/c1-10-15(4)25(28)32-21(12-11-14(2)3)16(5)20-13-22(30-18(7)26)17(6)23(29-9)24(20)31-19(8)27/h10-11,13,21H,5,12H2,1-4,6-9H3
• InChI Key: RSDWPZIMRVUUGS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₇
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.21480336 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.10
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.6043	60.43%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8025	80.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8697	86.97%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9248	92.48%
P-glycoprotein inhibitior	+	0.8398	83.98%
P-glycoprotein substrate	-	0.6928	69.28%
CYP3A4 substrate	+	0.5494	54.94%
CYP2C9 substrate	+	0.6091	60.91%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.6325	63.25%
CYP2C9 inhibition	-	0.7942	79.42%
CYP2C19 inhibition	+	0.7283	72.83%
CYP2D6 inhibition	-	0.8472	84.72%
CYP1A2 inhibition	+	0.5387	53.87%
CYP2C8 inhibition	+	0.4567	45.67%
CYP inhibitory promiscuity	-	0.6315	63.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6942	69.42%
Carcinogenicity (trinary)	Non-required	0.7100	71.00%
Eye corrosion	-	0.9522	95.22%
Eye irritation	-	0.7219	72.19%
Skin irritation	-	0.8104	81.04%
Skin corrosion	-	0.9774	97.74%
Ames mutagenesis	-	0.5912	59.12%
Human Ether-a-go-go-Related Gene inhibition	-	0.3826	38.26%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	+	0.5532	55.32%
skin sensitisation	-	0.6369	63.69%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.7676	76.76%
Acute Oral Toxicity (c)	III	0.4627	46.27%
Estrogen receptor binding	+	0.8117	81.17%
Androgen receptor binding	+	0.6348	63.48%
Thyroid receptor binding	+	0.6645	66.45%
Glucocorticoid receptor binding	+	0.7674	76.74%
Aromatase binding	-	0.4880	48.80%
PPAR gamma	+	0.6426	64.26%
Honey bee toxicity	-	0.6383	63.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.69%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.61%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.26%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.81%	96.95%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.42%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.10%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.67%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.62%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.06%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.90%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.54%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.77%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.17%	94.73%

Plants that contains it

• Senecio rosmarinifolius

Cross-Links

• PubChem: 162908425
• LOTUS: LTS0164089
• wikiData: Q105244576