(3aS,5R,6aS)-5-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-5,6a-diethyl-3a,6-dihydro-3H-furo[3,2-b]furan-2-one

Details

• Internal ID: 05b082c6-b324-4afe-bc9c-1f7840a03def
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (3aS,5R,6aS)-5-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-5,6a-diethyl-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
• InChI: InChI=1S/C22H36O3/c1-6-11-12-17(7-2)13-18(8-3)15-21(9-4)16-22(10-5)19(24-21)14-20(23)25-22/h11-12,15,17,19H,6-10,13-14,16H2,1-5H3/b12-11+,18-15+/t17-,19-,21-,22-/m0/s1
• InChI Key: MRLHJEHWGDONOP-OZRWHZHGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.26644501 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.74
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.6215	62.15%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5296	52.96%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8100	81.00%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5802	58.02%
P-glycoprotein inhibitior	-	0.6069	60.69%
P-glycoprotein substrate	-	0.6481	64.81%
CYP3A4 substrate	+	0.5851	58.51%
CYP2C9 substrate	-	0.8251	82.51%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.8516	85.16%
CYP2C9 inhibition	-	0.8852	88.52%
CYP2C19 inhibition	-	0.7508	75.08%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.6600	66.00%
CYP2C8 inhibition	-	0.6399	63.99%
CYP inhibitory promiscuity	-	0.8050	80.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4864	48.64%
Eye corrosion	-	0.9499	94.99%
Eye irritation	-	0.8451	84.51%
Skin irritation	-	0.5808	58.08%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5996	59.96%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5043	50.43%
skin sensitisation	-	0.5402	54.02%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5464	54.64%
Acute Oral Toxicity (c)	III	0.6033	60.33%
Estrogen receptor binding	+	0.7069	70.69%
Androgen receptor binding	+	0.6883	68.83%
Thyroid receptor binding	+	0.5871	58.71%
Glucocorticoid receptor binding	+	0.7204	72.04%
Aromatase binding	+	0.6587	65.87%
PPAR gamma	+	0.6964	69.64%
Honey bee toxicity	-	0.7972	79.72%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9410	94.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.87%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.54%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.06%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.37%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.24%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.29%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.65%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.05%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162844738
• LOTUS: LTS0118078
• wikiData: Q105170675