Lonijaposide G

Details

• Internal ID: 516d4280-0415-40a1-8ede-a4c48616044a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-methylpyridin-1-ium-3-carboxylate
• InChI: InChI=1S/C24H29NO11/c1-4-14-15(6-5-12-7-13(21(30)31)9-25(2)8-12)16(22(32)33-3)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h4-9,11,14-15,17-20,23-24,26-29H,1,10H2,2-3H3/b6-5+/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1
• InChI Key: YEXJLSCDDBIEPB-DFEUVTCYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₉NO₁₁
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.17406074 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): -2.46
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

• CHEBI:69645
• CHEMBL1928045
• Q27137986

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9616	96.16%
Caco-2	-	0.8820	88.20%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Nucleus	0.3706	37.06%
OATP2B1 inhibitior	-	0.7119	71.19%
OATP1B1 inhibitior	+	0.7704	77.04%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6685	66.85%
P-glycoprotein inhibitior	-	0.5484	54.84%
P-glycoprotein substrate	-	0.5438	54.38%
CYP3A4 substrate	+	0.6642	66.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8659	86.59%
CYP3A4 inhibition	-	0.9090	90.90%
CYP2C9 inhibition	-	0.7918	79.18%
CYP2C19 inhibition	-	0.7602	76.02%
CYP2D6 inhibition	-	0.8822	88.22%
CYP1A2 inhibition	-	0.7742	77.42%
CYP2C8 inhibition	+	0.6973	69.73%
CYP inhibitory promiscuity	-	0.8921	89.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5309	53.09%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9387	93.87%
Skin irritation	-	0.7885	78.85%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4658	46.58%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.6809	68.09%
skin sensitisation	-	0.8499	84.99%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6190	61.90%
Acute Oral Toxicity (c)	III	0.5911	59.11%
Estrogen receptor binding	+	0.6189	61.89%
Androgen receptor binding	+	0.5507	55.07%
Thyroid receptor binding	+	0.5658	56.58%
Glucocorticoid receptor binding	+	0.6570	65.70%
Aromatase binding	+	0.5568	55.68%
PPAR gamma	+	0.6452	64.52%
Honey bee toxicity	-	0.7312	73.12%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.4104	41.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.23%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.46%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	93.03%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.93%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.17%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.72%	86.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.39%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.60%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.46%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.50%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.07%	96.90%

Plants that contains it

• Lonicera japonica

Cross-Links

• PubChem: 56599669
• LOTUS: LTS0017922
• wikiData: Q27137986