Neoechinulin E

Details

• Internal ID: 15dc4c1a-5fa8-483e-9a2c-b5c33d44571b
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 5-hydroxy-6-[[2-(2-methylbut-3-en-2-yl)indol-3-ylidene]methyl]-1,4-dihydropyrazine-2,3-dione
• InChI: InChI=1S/C18H17N3O3/c1-4-18(2,3)14-11(10-7-5-6-8-12(10)19-14)9-13-15(22)21-17(24)16(23)20-13/h4-9H,1H2,2-3H3,(H,20,23)(H2,21,22,24)
• InChI Key: WNXWQSWPZZTNHV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇N₃O₃
• Molecular Weight: 323.30 g/mol
• Exact Mass: 323.12699141 g/mol
• Topological Polar Surface Area (TPSA): 90.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• RefChem:165223
• orb1992036
• CHEBI:218491
• Q27896942
• 5-hydroxy-6-[[2-(2-methylbut-3-en-2-yl)indol-3-ylidene]methyl]-1,4-dihydropyrazine-2,3-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9737	97.37%
Caco-2	-	0.7548	75.48%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6255	62.55%
OATP2B1 inhibitior	-	0.5735	57.35%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5678	56.78%
P-glycoprotein inhibitior	-	0.6720	67.20%
P-glycoprotein substrate	-	0.8105	81.05%
CYP3A4 substrate	+	0.5839	58.39%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8848	88.48%
CYP3A4 inhibition	-	0.8394	83.94%
CYP2C9 inhibition	-	0.5264	52.64%
CYP2C19 inhibition	-	0.6600	66.00%
CYP2D6 inhibition	-	0.8112	81.12%
CYP1A2 inhibition	+	0.5441	54.41%
CYP2C8 inhibition	-	0.6606	66.06%
CYP inhibitory promiscuity	-	0.5301	53.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5993	59.93%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.8799	87.99%
Skin irritation	-	0.7905	79.05%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7010	70.10%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8287	82.87%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6525	65.25%
Acute Oral Toxicity (c)	III	0.5827	58.27%
Estrogen receptor binding	+	0.8416	84.16%
Androgen receptor binding	+	0.6408	64.08%
Thyroid receptor binding	+	0.7759	77.59%
Glucocorticoid receptor binding	+	0.6713	67.13%
Aromatase binding	+	0.8177	81.77%
PPAR gamma	+	0.7901	79.01%
Honey bee toxicity	-	0.8381	83.81%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9731	97.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.31%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	96.27%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.29%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.97%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.27%	86.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.93%	80.78%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.46%	83.10%
CHEMBL2535	P11166	Glucose transporter	82.37%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.17%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	81.65%	94.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.81%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.19%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139033555
• LOTUS: LTS0132613
• wikiData: Q105196980