4-Hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

Details

• Internal ID: fcd0cd0e-c871-4a38-8feb-012368fa5228
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
• InChI: InChI=1S/C12H18O3/c1-7(2)3-4-8-5-9-6-15-12(14)10(9)11(8)13/h3,8-11,13H,4-6H2,1-2H3
• InChI Key: SCJICIQXRZEFQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 4-Hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.5264	52.64%
Blood Brain Barrier	+	0.5428	54.28%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7514	75.14%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9161	91.61%
P-glycoprotein inhibitior	-	0.9505	95.05%
P-glycoprotein substrate	-	0.7817	78.17%
CYP3A4 substrate	-	0.5343	53.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8315	83.15%
CYP3A4 inhibition	-	0.9382	93.82%
CYP2C9 inhibition	-	0.7694	76.94%
CYP2C19 inhibition	-	0.7516	75.16%
CYP2D6 inhibition	-	0.8994	89.94%
CYP1A2 inhibition	-	0.5744	57.44%
CYP2C8 inhibition	-	0.9746	97.46%
CYP inhibitory promiscuity	-	0.7242	72.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6599	65.99%
Eye corrosion	-	0.9334	93.34%
Eye irritation	+	0.7061	70.61%
Skin irritation	-	0.6227	62.27%
Skin corrosion	-	0.8945	89.45%
Ames mutagenesis	-	0.5837	58.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5316	53.16%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.6830	68.30%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5521	55.21%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.7268	72.68%
Acute Oral Toxicity (c)	III	0.4440	44.40%
Estrogen receptor binding	-	0.7104	71.04%
Androgen receptor binding	-	0.4917	49.17%
Thyroid receptor binding	-	0.6612	66.12%
Glucocorticoid receptor binding	-	0.6829	68.29%
Aromatase binding	-	0.8313	83.13%
PPAR gamma	-	0.6478	64.78%
Honey bee toxicity	-	0.8664	86.64%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9614	96.14%

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	94.09%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.02%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.18%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.31%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.61%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.12%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.05%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.78%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.44%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137796405
• LOTUS: LTS0110477
• wikiData: Q104197164