(3R,4aS,7aS)-3-hexadecyl-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

Details

• Internal ID: cdf6c287-44f0-40de-ac6e-881f6e38ea9a
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: (3R,4aS,7aS)-3-hexadecyl-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
• InChI: InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)20-24(3)21(27-28-23)19-22(25)26-24/h21H,4-20H2,1-3H3/t21-,23+,24-/m0/s1
• InChI Key: RQLPMLXGGRXMIS-QTJGBDASSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₄O₄
• Molecular Weight: 396.60 g/mol
• Exact Mass: 396.32395988 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 7.04
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9827	98.27%
Caco-2	+	0.5957	59.57%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4681	46.81%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4899	48.99%
P-glycoprotein inhibitior	-	0.5193	51.93%
P-glycoprotein substrate	-	0.6412	64.12%
CYP3A4 substrate	+	0.5334	53.34%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8368	83.68%
CYP3A4 inhibition	-	0.8971	89.71%
CYP2C9 inhibition	-	0.8983	89.83%
CYP2C19 inhibition	-	0.8144	81.44%
CYP2D6 inhibition	-	0.9334	93.34%
CYP1A2 inhibition	-	0.5775	57.75%
CYP2C8 inhibition	-	0.7097	70.97%
CYP inhibitory promiscuity	-	0.9550	95.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6480	64.80%
Eye corrosion	-	0.9659	96.59%
Eye irritation	-	0.5442	54.42%
Skin irritation	-	0.6605	66.05%
Skin corrosion	-	0.8549	85.49%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5242	52.42%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5782	57.82%
skin sensitisation	-	0.8161	81.61%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.8152	81.52%
Acute Oral Toxicity (c)	III	0.5395	53.95%
Estrogen receptor binding	+	0.6800	68.00%
Androgen receptor binding	+	0.6554	65.54%
Thyroid receptor binding	-	0.5130	51.30%
Glucocorticoid receptor binding	+	0.6160	61.60%
Aromatase binding	-	0.5523	55.23%
PPAR gamma	+	0.6422	64.22%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7752	77.52%
Fish aquatic toxicity	+	0.9082	90.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	96.32%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	92.59%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.25%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.34%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.94%	97.09%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.31%	90.24%
CHEMBL255	P29275	Adenosine A2b receptor	82.10%	98.59%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.62%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.09%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.38%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.19%	92.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52944481
• LOTUS: LTS0141146
• wikiData: Q105243403