4-methyl-2-(2-methylbut-3-en-2-yl)-2H-furan-5-one

Details

• Internal ID: 3d5988da-b75e-456e-8f49-f8aecf7c2697
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-methyl-2-(2-methylbut-3-en-2-yl)-2H-furan-5-one
• SMILES (Canonical): CC1=CC(OC1=O)C(C)(C)C=C
• SMILES (Isomeric): CC1=CC(OC1=O)C(C)(C)C=C
• InChI: InChI=1S/C10H14O2/c1-5-10(3,4)8-6-7(2)9(11)12-8/h5-6,8H,1H2,2-4H3
• InChI Key: UPPBLFBZDBKTNR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.6168	61.68%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6533	65.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9433	94.33%
P-glycoprotein inhibitior	-	0.9431	94.31%
P-glycoprotein substrate	-	0.9799	97.99%
CYP3A4 substrate	-	0.5493	54.93%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	-	0.9038	90.38%
CYP3A4 inhibition	-	0.9118	91.18%
CYP2C9 inhibition	-	0.9322	93.22%
CYP2C19 inhibition	-	0.7875	78.75%
CYP2D6 inhibition	-	0.9545	95.45%
CYP1A2 inhibition	-	0.7402	74.02%
CYP2C8 inhibition	-	0.9121	91.21%
CYP inhibitory promiscuity	-	0.5775	57.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8244	82.44%
Carcinogenicity (trinary)	Non-required	0.4748	47.48%
Eye corrosion	-	0.6395	63.95%
Eye irritation	+	0.9835	98.35%
Skin irritation	+	0.5453	54.53%
Skin corrosion	-	0.8993	89.93%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6207	62.07%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.8566	85.66%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.8060	80.60%
Acute Oral Toxicity (c)	III	0.7754	77.54%
Estrogen receptor binding	-	0.7532	75.32%
Androgen receptor binding	-	0.8486	84.86%
Thyroid receptor binding	-	0.8447	84.47%
Glucocorticoid receptor binding	-	0.8937	89.37%
Aromatase binding	-	0.7572	75.72%
PPAR gamma	-	0.7948	79.48%
Honey bee toxicity	-	0.7707	77.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9196	91.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.45%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.44%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	91.49%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.91%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.95%	93.65%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.66%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.29%	86.33%
CHEMBL4530	P00488	Coagulation factor XIII	81.44%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.30%	89.34%

Plants that contains it

• Pentzia calva

Cross-Links

• PubChem: 14466125
• LOTUS: LTS0251465
• wikiData: Q105276924