Emerimidine A

Details

• Internal ID: d70983dc-78f2-40b9-a487-02dba6a4551f
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: 4-hydroxy-5,6-dimethoxy-2,3-dihydroisoindol-1-one
• InChI: InChI=1S/C10H11NO4/c1-14-7-3-5-6(4-11-10(5)13)8(12)9(7)15-2/h3,12H,4H2,1-2H3,(H,11,13)
• InChI Key: WPPQGGXKHNJQJP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₄
• Molecular Weight: 209.20 g/mol
• Exact Mass: 209.06880783 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 1h-isoindol-1-one,2,3-dihydro-4-hydroxy-5,6-dimethoxy-
• 1321601-68-6
• CHEBI:226462
• 4-hydroxy-5,6-dimethoxy-2,3-dihydroisoindol-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9588	95.88%
Caco-2	+	0.7215	72.15%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6266	62.66%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9406	94.06%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9469	94.69%
P-glycoprotein inhibitior	-	0.9467	94.67%
P-glycoprotein substrate	-	0.8069	80.69%
CYP3A4 substrate	-	0.5318	53.18%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8305	83.05%
CYP3A4 inhibition	-	0.9654	96.54%
CYP2C9 inhibition	-	0.9349	93.49%
CYP2C19 inhibition	-	0.9208	92.08%
CYP2D6 inhibition	-	0.8857	88.57%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7735	77.35%
CYP inhibitory promiscuity	-	0.7513	75.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6505	65.05%
Eye corrosion	-	0.9871	98.71%
Eye irritation	+	0.8792	87.92%
Skin irritation	-	0.7892	78.92%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7073	70.73%
Micronuclear	+	0.6981	69.81%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8813	88.13%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8160	81.60%
Acute Oral Toxicity (c)	III	0.5748	57.48%
Estrogen receptor binding	-	0.4905	49.05%
Androgen receptor binding	-	0.8094	80.94%
Thyroid receptor binding	-	0.5359	53.59%
Glucocorticoid receptor binding	-	0.6127	61.27%
Aromatase binding	-	0.6335	63.35%
PPAR gamma	-	0.6719	67.19%
Honey bee toxicity	-	0.9395	93.95%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6149	61.49%
Fish aquatic toxicity	-	0.7911	79.11%

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	98.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.10%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.33%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL2535	P11166	Glucose transporter	89.45%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.15%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.60%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.13%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.72%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.08%	85.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.79%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.78%	91.03%

Plants that contains it

• Aegiceras corniculatum

Cross-Links

• PubChem: 53363661
• LOTUS: LTS0245446
• wikiData: Q77511992