methyl 2-[(3S,4R,6R)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate

Details

• Internal ID: f8294f7a-3bd9-43d5-b1c8-decf6748671e
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: methyl 2-[(3S,4R,6R)-6-[(2E,4E)-2,4-dimethyl-6-phenylhexa-2,4-dienyl]-4,6-dimethyldioxan-3-yl]acetate
• InChI: InChI=1S/C23H32O4/c1-17(11-12-20-9-7-6-8-10-20)13-18(2)15-23(4)16-19(3)21(26-27-23)14-22(24)25-5/h6-11,13,19,21H,12,14-16H2,1-5H3/b17-11+,18-13+/t19-,21+,23+/m1/s1
• InChI Key: JWRNNTZFDDYDJM-MEOUUXEJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₄
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.23005950 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.19
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9738	97.38%
Caco-2	+	0.6774	67.74%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6212	62.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8827	88.27%
OATP1B3 inhibitior	+	0.9086	90.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9840	98.40%
P-glycoprotein inhibitior	+	0.7936	79.36%
P-glycoprotein substrate	-	0.5613	56.13%
CYP3A4 substrate	+	0.6325	63.25%
CYP2C9 substrate	-	0.5779	57.79%
CYP2D6 substrate	-	0.8617	86.17%
CYP3A4 inhibition	-	0.5514	55.14%
CYP2C9 inhibition	-	0.7143	71.43%
CYP2C19 inhibition	-	0.5700	57.00%
CYP2D6 inhibition	-	0.9295	92.95%
CYP1A2 inhibition	-	0.6434	64.34%
CYP2C8 inhibition	+	0.6007	60.07%
CYP inhibitory promiscuity	+	0.6568	65.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7741	77.41%
Carcinogenicity (trinary)	Non-required	0.5793	57.93%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.9500	95.00%
Skin irritation	-	0.7273	72.73%
Skin corrosion	-	0.9820	98.20%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8943	89.43%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.6932	69.32%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6197	61.97%
Acute Oral Toxicity (c)	III	0.5491	54.91%
Estrogen receptor binding	+	0.6952	69.52%
Androgen receptor binding	-	0.4875	48.75%
Thyroid receptor binding	+	0.6547	65.47%
Glucocorticoid receptor binding	+	0.6012	60.12%
Aromatase binding	+	0.5311	53.11%
PPAR gamma	+	0.6479	64.79%
Honey bee toxicity	-	0.8144	81.44%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.64%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.47%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.88%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.27%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.70%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.87%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.58%	97.14%
CHEMBL5028	O14672	ADAM10	83.15%	97.50%
CHEMBL4040	P28482	MAP kinase ERK2	82.38%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	81.84%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.42%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10339265
• LOTUS: LTS0052717
• wikiData: Q105136328