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

Details

• Internal ID: cfd95dcf-d1eb-4875-8a2f-1e1bde5cad29
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (3aS,5S,6aS)-5,6a-diethyl-5-[(E,4R)-4-ethyloct-5-enyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
• InChI: InChI=1S/C20H34O3/c1-5-9-11-16(6-2)12-10-13-19(7-3)15-20(8-4)17(22-19)14-18(21)23-20/h9,11,16-17H,5-8,10,12-15H2,1-4H3/b11-9+/t16-,17-,19-,20-/m0/s1
• InChI Key: GKZHMTFVZHATJD-GJGJKQEWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.18
• 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	+	0.9952	99.52%
Caco-2	+	0.7385	73.85%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4624	46.24%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8333	83.33%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.5904	59.04%
P-glycoprotein inhibitior	-	0.6372	63.72%
P-glycoprotein substrate	-	0.6066	60.66%
CYP3A4 substrate	+	0.5820	58.20%
CYP2C9 substrate	-	0.8251	82.51%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.9316	93.16%
CYP2C9 inhibition	-	0.8978	89.78%
CYP2C19 inhibition	-	0.7516	75.16%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.6708	67.08%
CYP2C8 inhibition	-	0.7586	75.86%
CYP inhibitory promiscuity	-	0.9077	90.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5632	56.32%
Eye corrosion	-	0.9377	93.77%
Eye irritation	-	0.9231	92.31%
Skin irritation	-	0.6338	63.38%
Skin corrosion	-	0.8915	89.15%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5873	58.73%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6296	62.96%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5532	55.32%
Acute Oral Toxicity (c)	III	0.6791	67.91%
Estrogen receptor binding	+	0.8018	80.18%
Androgen receptor binding	+	0.5692	56.92%
Thyroid receptor binding	+	0.5341	53.41%
Glucocorticoid receptor binding	+	0.7522	75.22%
Aromatase binding	+	0.5955	59.55%
PPAR gamma	+	0.6194	61.94%
Honey bee toxicity	-	0.7914	79.14%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8781	87.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.84%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	92.02%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.50%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.56%	89.34%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.49%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.85%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.43%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	83.00%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.52%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.13%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11067247
• LOTUS: LTS0154607
• wikiData: Q105010609