5-[5-(Furan-3-yl)-2-methylpent-1-enyl]-3-[3-(furan-3-yl)propylidene]oxolan-2-one

Details

• Internal ID: 542d74e8-32e8-4edc-80ff-455cc6a33704
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-[5-(furan-3-yl)-2-methylpent-1-enyl]-3-[3-(furan-3-yl)propylidene]oxolan-2-one
• InChI: InChI=1S/C21H24O4/c1-16(4-2-5-17-8-10-23-14-17)12-20-13-19(21(22)25-20)7-3-6-18-9-11-24-15-18/h7-12,14-15,20H,2-6,13H2,1H3
• InChI Key: YHLJEGITRQRPJZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₄
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.02
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	-	0.5437	54.37%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7310	73.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7799	77.99%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8971	89.71%
P-glycoprotein inhibitior	+	0.7829	78.29%
P-glycoprotein substrate	-	0.7102	71.02%
CYP3A4 substrate	+	0.6014	60.14%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.7979	79.79%
CYP2C9 inhibition	-	0.8560	85.60%
CYP2C19 inhibition	-	0.6490	64.90%
CYP2D6 inhibition	-	0.8938	89.38%
CYP1A2 inhibition	+	0.5662	56.62%
CYP2C8 inhibition	-	0.7054	70.54%
CYP inhibitory promiscuity	-	0.7022	70.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.5666	56.66%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.9174	91.74%
Skin irritation	-	0.5444	54.44%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7036	70.36%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.7075	70.75%
skin sensitisation	-	0.7703	77.03%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6031	60.31%
Acute Oral Toxicity (c)	III	0.6054	60.54%
Estrogen receptor binding	+	0.6483	64.83%
Androgen receptor binding	-	0.5411	54.11%
Thyroid receptor binding	-	0.6011	60.11%
Glucocorticoid receptor binding	+	0.6578	65.78%
Aromatase binding	+	0.6481	64.81%
PPAR gamma	+	0.6224	62.24%
Honey bee toxicity	-	0.8205	82.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9957	99.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.58%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.51%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.81%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.69%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	86.24%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.65%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.15%	94.80%
CHEMBL2039	P27338	Monoamine oxidase B	83.14%	92.51%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.70%	96.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.61%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 317399
• LOTUS: LTS0226684
• wikiData: Q105348491