Fusarine

Details

• Internal ID: 3964cdd9-07de-478d-9a4d-66aeca548ca1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 2-hydroxy-1-[1-[2-(4-hydroxyphenyl)ethyl]pyrrol-2-yl]ethanone
• SMILES (Canonical): C1=CN(C(=C1)C(=O)CO)CCC2=CC=C(C=C2)O
• SMILES (Isomeric): C1=CN(C(=C1)C(=O)CO)CCC2=CC=C(C=C2)O
• InChI: InChI=1S/C14H15NO3/c16-10-14(18)13-2-1-8-15(13)9-7-11-3-5-12(17)6-4-11/h1-6,8,16-17H,7,9-10H2
• InChI Key: JYXGPDOHRYTOBE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₃
• Molecular Weight: 245.27 g/mol
• Exact Mass: 245.10519334 g/mol
• Topological Polar Surface Area (TPSA): 62.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 2-hydroxy-1-[1-[2-(4-hydroxyphenyl)ethyl]pyrrol-2-yl]ethanone
• 2-hydroxy-1-(1-(2-(4-hydroxyphenyl)ethyl)pyrrol-2-yl)ethanone
• RefChem:141921
• CHEMBL2036493
• SCHEMBL29364570
• CHEBI:216211

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.7406	74.06%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8757	87.57%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8743	87.43%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6500	65.00%
P-glycoprotein inhibitior	-	0.9414	94.14%
P-glycoprotein substrate	-	0.6950	69.50%
CYP3A4 substrate	-	0.5319	53.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8334	83.34%
CYP3A4 inhibition	-	0.8248	82.48%
CYP2C9 inhibition	-	0.7006	70.06%
CYP2C19 inhibition	-	0.8197	81.97%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.5798	57.98%
CYP2C8 inhibition	-	0.5840	58.40%
CYP inhibitory promiscuity	-	0.5479	54.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9018	90.18%
Carcinogenicity (trinary)	Non-required	0.5826	58.26%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.6801	68.01%
Skin irritation	-	0.7613	76.13%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8037	80.37%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8773	87.73%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6151	61.51%
Acute Oral Toxicity (c)	III	0.6505	65.05%
Estrogen receptor binding	+	0.6842	68.42%
Androgen receptor binding	+	0.8128	81.28%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5629	56.29%
Aromatase binding	+	0.6946	69.46%
PPAR gamma	+	0.7831	78.31%
Honey bee toxicity	-	0.8874	88.74%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.8527	85.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.13%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.72%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.64%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.56%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.88%	95.56%
CHEMBL2535	P11166	Glucose transporter	80.79%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.10%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57408890
• LOTUS: LTS0031596
• wikiData: Q104170013