Exophialin

Details

• Internal ID: 0064c9f1-9a54-4d73-a934-e819d6afe068
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 5,6-dihydroxy-1-indol-3-ylidenebenzo[e][1]benzofuran-2-one
• InChI: InChI=1S/C20H11NO4/c22-14-7-3-5-11-17(14)15(23)8-16-18(11)19(20(24)25-16)12-9-21-13-6-2-1-4-10(12)13/h1-9,22-23H
• InChI Key: VGIZKLWKWLGUOS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₁NO₄
• Molecular Weight: 329.30 g/mol
• Exact Mass: 329.06880783 g/mol
• Topological Polar Surface Area (TPSA): 79.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.6242	62.42%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4623	46.23%
OATP2B1 inhibitior	-	0.7032	70.32%
OATP1B1 inhibitior	+	0.8971	89.71%
OATP1B3 inhibitior	+	0.8781	87.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6007	60.07%
P-glycoprotein inhibitior	-	0.7123	71.23%
P-glycoprotein substrate	-	0.8251	82.51%
CYP3A4 substrate	+	0.6021	60.21%
CYP2C9 substrate	-	0.6156	61.56%
CYP2D6 substrate	-	0.8519	85.19%
CYP3A4 inhibition	-	0.6414	64.14%
CYP2C9 inhibition	+	0.6172	61.72%
CYP2C19 inhibition	+	0.5912	59.12%
CYP2D6 inhibition	-	0.8262	82.62%
CYP1A2 inhibition	+	0.7697	76.97%
CYP2C8 inhibition	+	0.5459	54.59%
CYP inhibitory promiscuity	+	0.8760	87.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5101	51.01%
Eye corrosion	-	0.9888	98.88%
Eye irritation	+	0.7148	71.48%
Skin irritation	-	0.7321	73.21%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7375	73.75%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.6776	67.76%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5815	58.15%
Acute Oral Toxicity (c)	III	0.3898	38.98%
Estrogen receptor binding	+	0.7396	73.96%
Androgen receptor binding	+	0.7025	70.25%
Thyroid receptor binding	+	0.6443	64.43%
Glucocorticoid receptor binding	+	0.8192	81.92%
Aromatase binding	+	0.7471	74.71%
PPAR gamma	+	0.8378	83.78%
Honey bee toxicity	-	0.8671	86.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9836	98.36%

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	98.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.06%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.65%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.42%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.58%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	92.25%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.80%	89.00%
CHEMBL2535	P11166	Glucose transporter	90.09%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.51%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.85%	93.65%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.27%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.17%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.53%	93.40%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.14%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136750314
• LOTUS: LTS0115423
• wikiData: Q77517235