Erinacerin J

Details

• Internal ID: 495fc536-e1f2-489a-bdc3-ef67c35c15cd
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: methyl (E)-6-[4,6-dihydroxy-2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]-4-methylhex-3-enoate
• InChI: InChI=1S/C18H23NO6/c1-11(4-6-16(22)25-2)3-5-12-15(21)9-13-14(17(12)23)10-19(7-8-20)18(13)24/h4,9,20-21,23H,3,5-8,10H2,1-2H3/b11-4+
• InChI Key: KGNZYULDBJKXGC-NYYWCZLTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃NO₆
• Molecular Weight: 349.40 g/mol
• Exact Mass: 349.15253745 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.49
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• CHEMBL3394800

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9703	97.03%
Caco-2	+	0.6923	69.23%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6692	66.92%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8003	80.03%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5199	51.99%
P-glycoprotein inhibitior	-	0.7737	77.37%
P-glycoprotein substrate	-	0.5789	57.89%
CYP3A4 substrate	+	0.6015	60.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.9679	96.79%
CYP2C9 inhibition	-	0.9217	92.17%
CYP2C19 inhibition	-	0.8559	85.59%
CYP2D6 inhibition	-	0.9325	93.25%
CYP1A2 inhibition	-	0.8281	82.81%
CYP2C8 inhibition	-	0.6355	63.55%
CYP inhibitory promiscuity	-	0.8373	83.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5565	55.65%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8443	84.43%
Skin irritation	-	0.7804	78.04%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4391	43.91%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.8752	87.52%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7787	77.87%
Acute Oral Toxicity (c)	III	0.5757	57.57%
Estrogen receptor binding	+	0.6431	64.31%
Androgen receptor binding	+	0.5677	56.77%
Thyroid receptor binding	-	0.5278	52.78%
Glucocorticoid receptor binding	+	0.6795	67.95%
Aromatase binding	-	0.5078	50.78%
PPAR gamma	+	0.8107	81.07%
Honey bee toxicity	-	0.8647	86.47%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8695	86.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.77%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.77%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.17%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.17%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.78%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.05%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.41%	91.07%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.15%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101910496
• LOTUS: LTS0256325
• wikiData: Q105140872