2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid

Details

• Internal ID: c52b2912-3941-4985-918c-d227ad7e441a
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetic acid
• InChI: InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,14,17-19H,6-9,12-13,15H2,1-5H3,(H,22,23)/b11-10+,16-14+/t17-,18+,19+,21-/m0/s1
• InChI Key: QTIPTWPLMFIHPM-KBYMKNFISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₄
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.26135963 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.69
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9730	97.30%
Caco-2	+	0.7363	73.63%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5721	57.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8540	85.40%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8499	84.99%
P-glycoprotein inhibitior	-	0.6018	60.18%
P-glycoprotein substrate	-	0.5950	59.50%
CYP3A4 substrate	+	0.5819	58.19%
CYP2C9 substrate	-	0.5712	57.12%
CYP2D6 substrate	-	0.8739	87.39%
CYP3A4 inhibition	-	0.5997	59.97%
CYP2C9 inhibition	-	0.8437	84.37%
CYP2C19 inhibition	-	0.8020	80.20%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.8123	81.23%
CYP2C8 inhibition	-	0.7187	71.87%
CYP inhibitory promiscuity	-	0.9335	93.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7728	77.28%
Carcinogenicity (trinary)	Non-required	0.6373	63.73%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.9558	95.58%
Skin irritation	-	0.5628	56.28%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7775	77.75%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5832	58.32%
skin sensitisation	-	0.6324	63.24%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6364	63.64%
Acute Oral Toxicity (c)	III	0.5867	58.67%
Estrogen receptor binding	+	0.8464	84.64%
Androgen receptor binding	-	0.5289	52.89%
Thyroid receptor binding	+	0.8082	80.82%
Glucocorticoid receptor binding	+	0.7826	78.26%
Aromatase binding	+	0.5814	58.14%
PPAR gamma	+	0.6286	62.86%
Honey bee toxicity	-	0.8223	82.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9708	97.08%

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	96.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.71%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.71%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	86.38%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.09%	96.61%
CHEMBL236	P41143	Delta opioid receptor	83.23%	99.35%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.74%	97.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.33%	92.32%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.21%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.04%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162872223
• LOTUS: LTS0062745
• wikiData: Q105227742