Entonalactam C

Details

• Internal ID: f0b1efab-bd5c-48ef-9cb1-b123112d44b3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 3-(2,3-dimethoxy-5-methylphenyl)-3,5-dihydroxy-7-methoxy-2H-isoindol-1-one
• InChI: InChI=1S/C18H19NO6/c1-9-5-12(16(25-4)14(6-9)24-3)18(22)11-7-10(20)8-13(23-2)15(11)17(21)19-18/h5-8,20,22H,1-4H3,(H,19,21)
• InChI Key: PXAGUFKQQFOQDV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₉NO₆
• Molecular Weight: 345.30 g/mol
• Exact Mass: 345.12123733 g/mol
• Topological Polar Surface Area (TPSA): 97.30 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.6298	62.98%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6641	66.41%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6481	64.81%
P-glycoprotein inhibitior	-	0.4717	47.17%
P-glycoprotein substrate	-	0.7931	79.31%
CYP3A4 substrate	+	0.5523	55.23%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.5087	50.87%
CYP2C9 inhibition	-	0.7705	77.05%
CYP2C19 inhibition	-	0.7887	78.87%
CYP2D6 inhibition	-	0.8252	82.52%
CYP1A2 inhibition	-	0.7516	75.16%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.5804	58.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4714	47.14%
Eye corrosion	-	0.9931	99.31%
Eye irritation	+	0.7678	76.78%
Skin irritation	-	0.8505	85.05%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6687	66.87%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9322	93.22%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5910	59.10%
Acute Oral Toxicity (c)	III	0.4911	49.11%
Estrogen receptor binding	+	0.8651	86.51%
Androgen receptor binding	+	0.5960	59.60%
Thyroid receptor binding	+	0.8057	80.57%
Glucocorticoid receptor binding	+	0.8083	80.83%
Aromatase binding	+	0.6798	67.98%
PPAR gamma	+	0.7429	74.29%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7889	78.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.94%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.61%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.22%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	91.58%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.39%	96.09%
CHEMBL2535	P11166	Glucose transporter	90.58%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.72%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.02%	83.82%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.42%	96.21%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.86%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.15%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.38%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.90%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.10%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122390609
• LOTUS: LTS0255645
• wikiData: Q104195500