Isopalinurin

Details

• Internal ID: e293adb9-9684-4916-a300-80907dedf10c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (2R)-2-[(2E,4E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,4,10-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one
• InChI: InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h6,10-12,14-15,17-18,23,26H,5,7-9,13,16H2,1-4H3/b10-6+,19-11+,20-12+/t18?,23-/m1/s1
• InChI Key: PZPXBUTUKYKUCW-KKGPLOBWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₄
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.24570956 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.61
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• CHEMBL516676

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	+	0.5437	54.37%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6961	69.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7297	72.97%
OATP1B3 inhibitior	+	0.8602	86.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8283	82.83%
P-glycoprotein inhibitior	+	0.8360	83.60%
P-glycoprotein substrate	+	0.5198	51.98%
CYP3A4 substrate	+	0.6609	66.09%
CYP2C9 substrate	+	0.8054	80.54%
CYP2D6 substrate	-	0.8890	88.90%
CYP3A4 inhibition	-	0.6290	62.90%
CYP2C9 inhibition	-	0.8323	83.23%
CYP2C19 inhibition	-	0.6526	65.26%
CYP2D6 inhibition	-	0.9222	92.22%
CYP1A2 inhibition	-	0.5556	55.56%
CYP2C8 inhibition	+	0.4818	48.18%
CYP inhibitory promiscuity	-	0.8804	88.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.5587	55.87%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9488	94.88%
Skin irritation	-	0.5655	56.55%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8111	81.11%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	-	0.8138	81.38%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5614	56.14%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7536	75.36%
Acute Oral Toxicity (c)	III	0.4844	48.44%
Estrogen receptor binding	+	0.6020	60.20%
Androgen receptor binding	+	0.5736	57.36%
Thyroid receptor binding	+	0.6280	62.80%
Glucocorticoid receptor binding	+	0.7726	77.26%
Aromatase binding	+	0.5720	57.20%
PPAR gamma	+	0.6779	67.79%
Honey bee toxicity	-	0.8478	84.78%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9832	98.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.39%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.63%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.21%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.87%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.36%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.89%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.20%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.66%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.33%	96.37%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.24%	93.65%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.63%	93.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.81%	91.49%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.49%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54726685
• LOTUS: LTS0108693
• wikiData: Q105217068