4-Hydroxyphenylpyruvic acid oxime

Details

• Internal ID: 62fac72d-c276-44fe-ae4d-13245526ae0c
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: 2-hydroxyimino-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): C1=CC(=CC=C1CC(=NO)C(=O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1CC(=NO)C(=O)O)O
• InChI: InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,11,14H,5H2,(H,12,13)
• InChI Key: HOSMGQOSNROJPE-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉NO₄
• Molecular Weight: 195.17 g/mol
• Exact Mass: 195.05315777 g/mol
• Topological Polar Surface Area (TPSA): 90.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9390	93.90%
Caco-2	+	0.5102	51.02%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7491	74.91%
OATP2B1 inhibitior	-	0.8647	86.47%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8975	89.75%
P-glycoprotein inhibitior	-	0.9867	98.67%
P-glycoprotein substrate	-	0.9611	96.11%
CYP3A4 substrate	-	0.6867	68.67%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8524	85.24%
CYP3A4 inhibition	-	0.6736	67.36%
CYP2C9 inhibition	-	0.9305	93.05%
CYP2C19 inhibition	-	0.7814	78.14%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	-	0.6809	68.09%
CYP2C8 inhibition	-	0.6445	64.45%
CYP inhibitory promiscuity	-	0.9240	92.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5899	58.99%
Carcinogenicity (trinary)	Non-required	0.6434	64.34%
Eye corrosion	-	0.9696	96.96%
Eye irritation	+	0.9853	98.53%
Skin irritation	-	0.5893	58.93%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8160	81.60%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7449	74.49%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7698	76.98%
Acute Oral Toxicity (c)	III	0.6908	69.08%
Estrogen receptor binding	-	0.7912	79.12%
Androgen receptor binding	-	0.4815	48.15%
Thyroid receptor binding	-	0.6135	61.35%
Glucocorticoid receptor binding	-	0.6136	61.36%
Aromatase binding	-	0.6489	64.89%
PPAR gamma	+	0.6367	63.67%
Honey bee toxicity	-	0.9513	95.13%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.6617	66.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.31%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.30%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.07%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.89%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72730734
• LOTUS: LTS0000526
• wikiData: Q77310146