Lantalucratin E

Details

• Internal ID: 2c4b08a5-67a1-4363-8dfc-8b9cb9a18b7c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds
• IUPAC Name: 8-hydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-3,5-dimethoxynaphthalene-1,4-dione
• InChI: InChI=1S/C17H18O6/c1-8(2)11(19)7-9-15(20)13-10(18)5-6-12(22-3)14(13)16(21)17(9)23-4/h5-6,11,18-19H,1,7H2,2-4H3
• InChI Key: IGQHQXQDGDLBTH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL487397

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7582	75.82%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5940	59.40%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9449	94.49%
OATP1B3 inhibitior	+	0.9048	90.48%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6017	60.17%
P-glycoprotein inhibitior	-	0.8197	81.97%
P-glycoprotein substrate	-	0.8338	83.38%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8000	80.00%
CYP3A4 inhibition	-	0.6069	60.69%
CYP2C9 inhibition	-	0.6516	65.16%
CYP2C19 inhibition	-	0.5058	50.58%
CYP2D6 inhibition	-	0.6926	69.26%
CYP1A2 inhibition	+	0.6565	65.65%
CYP2C8 inhibition	-	0.7173	71.73%
CYP inhibitory promiscuity	-	0.5707	57.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9461	94.61%
Carcinogenicity (trinary)	Non-required	0.6979	69.79%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.4788	47.88%
Skin irritation	-	0.7054	70.54%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7526	75.26%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.6342	63.42%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7028	70.28%
Acute Oral Toxicity (c)	III	0.5373	53.73%
Estrogen receptor binding	+	0.7500	75.00%
Androgen receptor binding	+	0.5332	53.32%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7359	73.59%
Aromatase binding	+	0.5469	54.69%
PPAR gamma	+	0.6552	65.52%
Honey bee toxicity	-	0.8095	80.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9893	98.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.42%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.91%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.53%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	89.19%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.96%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.58%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.39%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	84.10%	91.49%
CHEMBL2535	P11166	Glucose transporter	83.08%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.42%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.55%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.67%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.09%	97.21%

Plants that contains it

• Lantana involucrata

Cross-Links

• PubChem: 11359041
• LOTUS: LTS0206974
• wikiData: Q105112768