Lagriamide

Details

• Internal ID: 200b80e6-7981-4702-b45c-1c00e9b59dbc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: (E)-8-[2-[3-[[3-hydroxy-2-methyl-4-[[2-[3-methyl-6-[2-(3-methyloxiran-2-yl)-2-oxoethyl]oxan-2-yl]acetyl]amino]butanoyl]amino]propyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,6-dimethyloct-4-enoic acid
• InChI: InChI=1S/C41H68N2O10/c1-25(21-26(2)12-16-38(47)48)11-14-31-9-7-18-41(52-31)19-17-28(4)35(53-41)10-8-20-42-40(49)29(5)34(45)24-43-37(46)23-36-27(3)13-15-32(51-36)22-33(44)39-30(6)50-39/h21,25,27-32,34-36,39,45H,7-20,22-24H2,1-6H3,(H,42,49)(H,43,46)(H,47,48)/b26-21+
• InChI Key: VNGPDQFFLPNFJG-YYADALCUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈N₂O₁₀
• Molecular Weight: 749.00 g/mol
• Exact Mass: 748.48739637 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.62
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8448	84.48%
Caco-2	-	0.8582	85.82%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6883	68.83%
OATP2B1 inhibitior	-	0.7224	72.24%
OATP1B1 inhibitior	+	0.8296	82.96%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9646	96.46%
P-glycoprotein inhibitior	+	0.7432	74.32%
P-glycoprotein substrate	+	0.7543	75.43%
CYP3A4 substrate	+	0.7152	71.52%
CYP2C9 substrate	-	0.5984	59.84%
CYP2D6 substrate	-	0.8685	86.85%
CYP3A4 inhibition	-	0.7832	78.32%
CYP2C9 inhibition	-	0.8469	84.69%
CYP2C19 inhibition	-	0.8078	80.78%
CYP2D6 inhibition	-	0.9003	90.03%
CYP1A2 inhibition	-	0.8534	85.34%
CYP2C8 inhibition	+	0.7157	71.57%
CYP inhibitory promiscuity	-	0.9483	94.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5502	55.02%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9104	91.04%
Skin irritation	-	0.7488	74.88%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	-	0.6623	66.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.3619	36.19%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5910	59.10%
skin sensitisation	-	0.8462	84.62%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8004	80.04%
Acute Oral Toxicity (c)	III	0.6099	60.99%
Estrogen receptor binding	+	0.8375	83.75%
Androgen receptor binding	+	0.6580	65.80%
Thyroid receptor binding	-	0.5410	54.10%
Glucocorticoid receptor binding	+	0.7179	71.79%
Aromatase binding	+	0.7126	71.26%
PPAR gamma	+	0.7025	70.25%
Honey bee toxicity	-	0.7246	72.46%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7749	77.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.28%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	93.01%	91.19%
CHEMBL1914	P06276	Butyrylcholinesterase	92.98%	95.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.42%	96.47%
CHEMBL2514	O95665	Neurotensin receptor 2	90.69%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	90.59%	97.31%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.33%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.16%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.43%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.62%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	88.53%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.45%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.28%	97.14%
CHEMBL1075317	P61964	WD repeat-containing protein 5	87.93%	96.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.66%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.19%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.55%	97.09%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.35%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.25%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.24%	93.56%
CHEMBL3776	Q14790	Caspase-8	84.34%	97.06%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.95%	93.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.93%	98.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.21%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.76%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.95%	92.88%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.89%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.73%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.53%	83.82%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.31%	95.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.15%	89.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.84%	97.29%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.56%	89.00%
CHEMBL233	P35372	Mu opioid receptor	80.13%	97.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.00%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684558
• LOTUS: LTS0144592
• wikiData: Q57540827