euplotin A

Details

• Internal ID: 606c5ba3-1e00-4281-bb08-df2dee3b5ba7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enoyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate
• InChI: InChI=1S/C17H22O5/c1-9(2)4-7-14(19)13-8-20-17-15-11(13)5-6-12(15)16(22-17)21-10(3)18/h4,8,11-12,15-17H,5-7H2,1-3H3/t11-,12+,15-,16+,17+/m1/s1
• InChI Key: SMFSQRHRTNMEQB-XIVGLXKZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• RefChem:921381
• ((1S,3R,4S,7S,11R)-8-(4-methylpent-3-enoyl)-2,10-dioxatricyclo(5.3.1.04,11)undec-8-en-3-yl) acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.5543	55.43%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8102	81.02%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8007	80.07%
OATP1B3 inhibitior	+	0.8548	85.48%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5472	54.72%
P-glycoprotein inhibitior	-	0.6590	65.90%
P-glycoprotein substrate	-	0.8899	88.99%
CYP3A4 substrate	+	0.6030	60.30%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.7944	79.44%
CYP2C9 inhibition	-	0.8397	83.97%
CYP2C19 inhibition	-	0.7989	79.89%
CYP2D6 inhibition	-	0.8369	83.69%
CYP1A2 inhibition	-	0.7414	74.14%
CYP2C8 inhibition	-	0.7099	70.99%
CYP inhibitory promiscuity	-	0.7426	74.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9525	95.25%
Carcinogenicity (trinary)	Non-required	0.6534	65.34%
Eye corrosion	-	0.9309	93.09%
Eye irritation	-	0.8926	89.26%
Skin irritation	-	0.6857	68.57%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.5070	50.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4214	42.14%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5444	54.44%
skin sensitisation	-	0.7178	71.78%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7209	72.09%
Acute Oral Toxicity (c)	III	0.6174	61.74%
Estrogen receptor binding	+	0.5770	57.70%
Androgen receptor binding	+	0.5618	56.18%
Thyroid receptor binding	-	0.5578	55.78%
Glucocorticoid receptor binding	-	0.6457	64.57%
Aromatase binding	-	0.6829	68.29%
PPAR gamma	-	0.5719	57.19%
Honey bee toxicity	-	0.8383	83.83%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	0.9044	90.44%

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	96.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.01%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.95%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.59%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.07%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.92%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.84%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.40%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21773742
• LOTUS: LTS0067678
• wikiData: Q105255894