1-[4-(2-Hydroxyiminoethyl)phenoxy]-3-methylbut-3-en-2-ol

Details

• Internal ID: f7adc0fc-2a5f-4102-b23b-7a7816e68619
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 1-[4-(2-hydroxyiminoethyl)phenoxy]-3-methylbut-3-en-2-ol
• SMILES (Canonical): CC(=C)C(COC1=CC=C(C=C1)CC=NO)O
• SMILES (Isomeric): CC(=C)C(COC1=CC=C(C=C1)CC=NO)O
• InChI: InChI=1S/C13H17NO3/c1-10(2)13(15)9-17-12-5-3-11(4-6-12)7-8-14-16/h3-6,8,13,15-16H,1,7,9H2,2H3
• InChI Key: RYDLTTLOGVZOMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₃
• Molecular Weight: 235.28 g/mol
• Exact Mass: 235.12084340 g/mol
• Topological Polar Surface Area (TPSA): 62.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.6527	65.27%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7833	78.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4578	45.78%
P-glycoprotein inhibitior	-	0.9189	91.89%
P-glycoprotein substrate	-	0.8593	85.93%
CYP3A4 substrate	-	0.5286	52.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7044	70.44%
CYP3A4 inhibition	+	0.6244	62.44%
CYP2C9 inhibition	-	0.7631	76.31%
CYP2C19 inhibition	-	0.6877	68.77%
CYP2D6 inhibition	-	0.8495	84.95%
CYP1A2 inhibition	-	0.5485	54.85%
CYP2C8 inhibition	-	0.7995	79.95%
CYP inhibitory promiscuity	-	0.5297	52.97%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.6443	64.43%
Carcinogenicity (trinary)	Non-required	0.6026	60.26%
Eye corrosion	-	0.9657	96.57%
Eye irritation	-	0.6698	66.98%
Skin irritation	-	0.7206	72.06%
Skin corrosion	-	0.8942	89.42%
Ames mutagenesis	-	0.8108	81.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4637	46.37%
Micronuclear	-	0.5326	53.26%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.6235	62.35%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6957	69.57%
Acute Oral Toxicity (c)	III	0.6635	66.35%
Estrogen receptor binding	+	0.6482	64.82%
Androgen receptor binding	-	0.6889	68.89%
Thyroid receptor binding	-	0.5108	51.08%
Glucocorticoid receptor binding	-	0.4808	48.08%
Aromatase binding	-	0.5357	53.57%
PPAR gamma	+	0.5801	58.01%
Honey bee toxicity	-	0.7556	75.56%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8536	85.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	97.81%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.93%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.73%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.39%	91.11%
CHEMBL4208	P20618	Proteasome component C5	87.20%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.22%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.92%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.84%	95.89%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.54%	93.81%
CHEMBL2535	P11166	Glucose transporter	81.74%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.28%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.17%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75597611
• LOTUS: LTS0243367
• wikiData: Q104197062