(3aS,5S,6aS)-5,6a-diethyl-5-[(E,2S,4R)-4-ethyl-2-methyloct-5-enyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one

Details

• Internal ID: 2098699d-29e2-4755-9db0-486d2551f5c0
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (3aS,5S,6aS)-5,6a-diethyl-5-[(E,2S,4R)-4-ethyl-2-methyloct-5-enyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
• InChI: InChI=1S/C21H36O3/c1-6-10-11-17(7-2)12-16(5)14-20(8-3)15-21(9-4)18(23-20)13-19(22)24-21/h10-11,16-18H,6-9,12-15H2,1-5H3/b11-10+/t16-,17-,18-,20-,21-/m0/s1
• InChI Key: KYRQYILNTDFRHT-YKSJMHORSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₃
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.26644501 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.43
• 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	+	0.9961	99.61%
Caco-2	+	0.7127	71.27%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3798	37.98%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8150	81.50%
OATP1B3 inhibitior	+	0.9271	92.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6941	69.41%
P-glycoprotein inhibitior	-	0.5813	58.13%
P-glycoprotein substrate	-	0.6439	64.39%
CYP3A4 substrate	+	0.5542	55.42%
CYP2C9 substrate	-	0.8251	82.51%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.8986	89.86%
CYP2C9 inhibition	-	0.8891	88.91%
CYP2C19 inhibition	-	0.7643	76.43%
CYP2D6 inhibition	-	0.9535	95.35%
CYP1A2 inhibition	-	0.6839	68.39%
CYP2C8 inhibition	-	0.7623	76.23%
CYP inhibitory promiscuity	-	0.9015	90.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5224	52.24%
Eye corrosion	-	0.9458	94.58%
Eye irritation	-	0.8862	88.62%
Skin irritation	-	0.6039	60.39%
Skin corrosion	-	0.9109	91.09%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6262	62.62%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6543	65.43%
skin sensitisation	+	0.4857	48.57%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5575	55.75%
Acute Oral Toxicity (c)	III	0.6356	63.56%
Estrogen receptor binding	+	0.7426	74.26%
Androgen receptor binding	+	0.6753	67.53%
Thyroid receptor binding	+	0.6210	62.10%
Glucocorticoid receptor binding	+	0.7782	77.82%
Aromatase binding	+	0.6265	62.65%
PPAR gamma	+	0.6395	63.95%
Honey bee toxicity	-	0.7312	73.12%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9572	95.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.55%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.08%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.78%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.92%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.82%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.05%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.86%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.11%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.10%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.06%	95.93%
CHEMBL299	P17252	Protein kinase C alpha	83.91%	98.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.66%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.94%	85.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.20%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49783350
• LOTUS: LTS0103696
• wikiData: Q105147895