Methyl 2-[4,6-dimethyl-6-(2-methyl-6-phenylhexa-2,4-dienyl)dioxan-3-yl]acetate

Details

• Internal ID: a95aee73-5206-43ba-b8cd-7a3db7df2e3e
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: methyl 2-[4,6-dimethyl-6-(2-methyl-6-phenylhexa-2,4-dienyl)dioxan-3-yl]acetate
• SMILES (Canonical): CC1CC(OOC1CC(=O)OC)(C)CC(=CC=CCC2=CC=CC=C2)C
• SMILES (Isomeric): CC1CC(OOC1CC(=O)OC)(C)CC(=CC=CCC2=CC=CC=C2)C
• InChI: InChI=1S/C22H30O4/c1-17(10-8-9-13-19-11-6-5-7-12-19)15-22(3)16-18(2)20(25-26-22)14-21(23)24-4/h5-12,18,20H,13-16H2,1-4H3
• InChI Key: UCBLCZYWNMERCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₄
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.21440943 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.80
• 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	+	0.7431	74.31%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6212	62.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8324	83.24%
OATP1B3 inhibitior	+	0.9086	90.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9301	93.01%
P-glycoprotein inhibitior	+	0.7706	77.06%
P-glycoprotein substrate	-	0.5718	57.18%
CYP3A4 substrate	+	0.6377	63.77%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8637	86.37%
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	+	0.6252	62.52%
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	-	0.9516	95.16%
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	+	0.8788	87.88%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5448	54.48%
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	-	0.5882	58.82%
Acute Oral Toxicity (c)	III	0.5491	54.91%
Estrogen receptor binding	+	0.5937	59.37%
Androgen receptor binding	-	0.6190	61.90%
Thyroid receptor binding	+	0.6480	64.80%
Glucocorticoid receptor binding	-	0.5447	54.47%
Aromatase binding	-	0.5491	54.91%
PPAR gamma	+	0.5914	59.14%
Honey bee toxicity	-	0.8453	84.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
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	98.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.93%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.97%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.20%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.76%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.30%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.49%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.10%	90.17%
CHEMBL5028	O14672	ADAM10	83.01%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.21%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.13%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76394010
• LOTUS: LTS0154496
• wikiData: Q105269788