4-[4-Methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one

Details

• Internal ID: 4a50733f-8c08-42ed-9390-a1577a9ed023
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: 4-[4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one
• SMILES (Canonical): CC1=COC(=C1)CC(=CCCC2C3C(O3)OC2=O)C
• SMILES (Isomeric): CC1=COC(=C1)CC(=CCCC2C3C(O3)OC2=O)C
• InChI: InChI=1S/C15H18O4/c1-9(6-11-7-10(2)8-17-11)4-3-5-12-13-15(18-13)19-14(12)16/h4,7-8,12-13,15H,3,5-6H2,1-2H3
• InChI Key: ONXNOUFUDDOONY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9797	97.97%
Caco-2	+	0.5924	59.24%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6973	69.73%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8719	87.19%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6888	68.88%
P-glycoprotein inhibitior	-	0.8887	88.87%
P-glycoprotein substrate	-	0.8214	82.14%
CYP3A4 substrate	+	0.5227	52.27%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.6131	61.31%
CYP2C9 inhibition	-	0.8934	89.34%
CYP2C19 inhibition	-	0.7528	75.28%
CYP2D6 inhibition	-	0.8652	86.52%
CYP1A2 inhibition	+	0.5659	56.59%
CYP2C8 inhibition	-	0.8361	83.61%
CYP inhibitory promiscuity	-	0.7892	78.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6117	61.17%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.9417	94.17%
Skin irritation	-	0.5942	59.42%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.5043	50.43%
Human Ether-a-go-go-Related Gene inhibition	-	0.5661	56.61%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.7467	74.67%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5588	55.88%
Acute Oral Toxicity (c)	III	0.4757	47.57%
Estrogen receptor binding	-	0.6807	68.07%
Androgen receptor binding	+	0.5598	55.98%
Thyroid receptor binding	-	0.6344	63.44%
Glucocorticoid receptor binding	+	0.7339	73.39%
Aromatase binding	-	0.7804	78.04%
PPAR gamma	+	0.7474	74.74%
Honey bee toxicity	-	0.8569	85.69%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9869	98.69%

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	96.35%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.74%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.75%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.58%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.66%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.85%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.47%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.09%	99.17%

Plants that contains it

• Ursinia nana

Cross-Links

• PubChem: 163021003
• LOTUS: LTS0137133
• wikiData: Q105195209