Laucysteinamide A

Details

• Internal ID: 7485f7a4-39b5-4513-a01f-db8de5d8b740
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (E)-N-methyl-13-[(4R)-2-methyl-4,5-dihydro-1,3-thiazol-4-yl]-N-[(1E)-penta-1,4-dienyl]tridec-12-enamide
• InChI: InChI=1S/C23H38N2OS/c1-4-5-16-19-25(3)23(26)18-15-13-11-9-7-6-8-10-12-14-17-22-20-27-21(2)24-22/h4,14,16-17,19,22H,1,5-13,15,18,20H2,2-3H3/b17-14+,19-16+/t22-/m1/s1
• InChI Key: AYRWEQNQZDTIDT-GIWCFZTQSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈N₂OS
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27048501 g/mol
• Topological Polar Surface Area (TPSA): 58.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.53
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

• CHEMBL5080535
• DTXSID601046619

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9317	93.17%
Caco-2	-	0.6887	68.87%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4631	46.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8624	86.24%
P-glycoprotein inhibitior	-	0.4495	44.95%
P-glycoprotein substrate	-	0.7227	72.27%
CYP3A4 substrate	+	0.6159	61.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8506	85.06%
CYP3A4 inhibition	-	0.8726	87.26%
CYP2C9 inhibition	-	0.7125	71.25%
CYP2C19 inhibition	-	0.5786	57.86%
CYP2D6 inhibition	-	0.8833	88.33%
CYP1A2 inhibition	-	0.6083	60.83%
CYP2C8 inhibition	-	0.7460	74.60%
CYP inhibitory promiscuity	-	0.7997	79.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5827	58.27%
Eye corrosion	-	0.9405	94.05%
Eye irritation	-	0.9102	91.02%
Skin irritation	-	0.6898	68.98%
Skin corrosion	-	0.7525	75.25%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8600	86.00%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5002	50.02%
skin sensitisation	-	0.8312	83.12%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7452	74.52%
Acute Oral Toxicity (c)	III	0.6056	60.56%
Estrogen receptor binding	+	0.5411	54.11%
Androgen receptor binding	-	0.7263	72.63%
Thyroid receptor binding	-	0.5114	51.14%
Glucocorticoid receptor binding	-	0.4911	49.11%
Aromatase binding	-	0.6376	63.76%
PPAR gamma	+	0.5418	54.18%
Honey bee toxicity	-	0.8748	87.48%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6424	64.24%
Fish aquatic toxicity	+	0.6970	69.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL1829	O15379	Histone deacetylase 3	94.51%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.75%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.99%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.80%	90.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.29%	93.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.65%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.51%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.63%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.31%	93.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.83%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	80.40%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.32%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683783
• LOTUS: LTS0034858
• wikiData: Q104199104