2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-10-phenyldecyl]dioxan-3-yl]acetic acid

Details

• Internal ID: 76fd7e5f-3dd5-4131-b788-eb6bdcf9da92
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-10-phenyldecyl]dioxan-3-yl]acetic acid
• SMILES (Canonical): CC1CC(OOC1CC(=O)O)(C)CC(C)CCCCCCCCC2=CC=CC=C2
• SMILES (Isomeric): C[C@H]1C[C@@](OO[C@H]1CC(=O)O)(C)C[C@H](C)CCCCCCCCC2=CC=CC=C2
• InChI: InChI=1S/C25H40O4/c1-20(18-25(3)19-21(2)23(28-29-25)17-24(26)27)13-9-6-4-5-7-10-14-22-15-11-8-12-16-22/h8,11-12,15-16,20-21,23H,4-7,9-10,13-14,17-19H2,1-3H3,(H,26,27)/t20-,21+,23+,25-/m1/s1
• InChI Key: WWELFMUZLGDSGQ-YQHSJXJLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₀O₄
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.29265975 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.58
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9464	94.64%
Caco-2	-	0.5171	51.71%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6513	65.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.9105	91.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9224	92.24%
P-glycoprotein inhibitior	+	0.6732	67.32%
P-glycoprotein substrate	+	0.5216	52.16%
CYP3A4 substrate	+	0.6464	64.64%
CYP2C9 substrate	+	0.6409	64.09%
CYP2D6 substrate	-	0.8623	86.23%
CYP3A4 inhibition	-	0.6129	61.29%
CYP2C9 inhibition	-	0.8323	83.23%
CYP2C19 inhibition	-	0.9046	90.46%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.7761	77.61%
CYP2C8 inhibition	-	0.6921	69.21%
CYP inhibitory promiscuity	-	0.9667	96.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7034	70.34%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9417	94.17%
Skin irritation	-	0.6117	61.17%
Skin corrosion	-	0.9466	94.66%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7623	76.23%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5378	53.78%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5402	54.02%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6847	68.47%
Acute Oral Toxicity (c)	III	0.5493	54.93%
Estrogen receptor binding	+	0.7864	78.64%
Androgen receptor binding	-	0.4829	48.29%
Thyroid receptor binding	+	0.6275	62.75%
Glucocorticoid receptor binding	+	0.7483	74.83%
Aromatase binding	+	0.5799	57.99%
PPAR gamma	+	0.6502	65.02%
Honey bee toxicity	-	0.9049	90.49%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9597	95.97%

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	98.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.65%	94.73%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.79%	96.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.61%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.97%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.66%	93.56%
CHEMBL5028	O14672	ADAM10	82.16%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.03%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.69%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.52%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44196033
• LOTUS: LTS0159094
• wikiData: Q105313958