Erinacerin N

Details

• Internal ID: 726868cd-945a-4eca-a94c-b403c6bf53a4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: (3S)-2-[(1R)-1-[5-acetyl-2-(hydroxymethyl)-4-oxo-1-pyridinyl]-2-methylbutyl]imino-3-hydroxy-4-methylpentanoic acid
• InChI: InChI=1S/C19H28N2O6/c1-6-11(4)18(20-16(19(26)27)17(25)10(2)3)21-8-14(12(5)23)15(24)7-13(21)9-22/h7-8,10-11,17-18,22,25H,6,9H2,1-5H3,(H,26,27)/t11?,17-,18-/m0/s1
• InChI Key: RWZAFFUQHQDREK-AZOLZQDUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈N₂O₆
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.19473662 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7849	78.49%
Caco-2	-	0.5503	55.03%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6425	64.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8607	86.07%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7837	78.37%
P-glycoprotein inhibitior	-	0.7523	75.23%
P-glycoprotein substrate	+	0.5497	54.97%
CYP3A4 substrate	-	0.5308	53.08%
CYP2C9 substrate	+	0.6083	60.83%
CYP2D6 substrate	-	0.8865	88.65%
CYP3A4 inhibition	-	0.9068	90.68%
CYP2C9 inhibition	-	0.8449	84.49%
CYP2C19 inhibition	-	0.8015	80.15%
CYP2D6 inhibition	-	0.8529	85.29%
CYP1A2 inhibition	-	0.7141	71.41%
CYP2C8 inhibition	-	0.8708	87.08%
CYP inhibitory promiscuity	-	0.9661	96.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7226	72.26%
Carcinogenicity (trinary)	Non-required	0.5930	59.30%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9725	97.25%
Skin irritation	-	0.7810	78.10%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6040	60.40%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5025	50.25%
skin sensitisation	-	0.8430	84.30%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8080	80.80%
Acute Oral Toxicity (c)	III	0.6396	63.96%
Estrogen receptor binding	-	0.6397	63.97%
Androgen receptor binding	-	0.6260	62.60%
Thyroid receptor binding	-	0.5391	53.91%
Glucocorticoid receptor binding	+	0.6281	62.81%
Aromatase binding	-	0.5980	59.80%
PPAR gamma	+	0.5905	59.05%
Honey bee toxicity	-	0.9157	91.57%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.4898	48.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.56%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.08%	86.33%
CHEMBL3202	P48147	Prolyl endopeptidase	85.78%	90.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.56%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.28%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.47%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.62%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.21%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132599512
• LOTUS: LTS0231271
• wikiData: Q77368802