4-[(Z)-4-hydroxy-3-methylbut-2-enoxy]benzaldehyde

Details

• Internal ID: 5106f772-6446-4ad1-bdc7-cf3c8be29e77
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 4-[(Z)-4-hydroxy-3-methylbut-2-enoxy]benzaldehyde
• SMILES (Canonical): CC(=CCOC1=CC=C(C=C1)C=O)CO
• SMILES (Isomeric): C/C(=C/COC1=CC=C(C=C1)C=O)/CO
• InChI: InChI=1S/C12H14O3/c1-10(8-13)6-7-15-12-4-2-11(9-14)3-5-12/h2-6,9,13H,7-8H2,1H3/b10-6-
• InChI Key: HDNZXNSIEVCICP-POHAHGRESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8164	81.64%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8694	86.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9242	92.42%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6661	66.61%
P-glycoprotein inhibitior	-	0.9754	97.54%
P-glycoprotein substrate	-	0.9368	93.68%
CYP3A4 substrate	-	0.5829	58.29%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.7525	75.25%
CYP3A4 inhibition	-	0.7467	74.67%
CYP2C9 inhibition	-	0.7973	79.73%
CYP2C19 inhibition	-	0.5081	50.81%
CYP2D6 inhibition	-	0.8111	81.11%
CYP1A2 inhibition	+	0.6453	64.53%
CYP2C8 inhibition	-	0.8283	82.83%
CYP inhibitory promiscuity	-	0.5113	51.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7480	74.80%
Carcinogenicity (trinary)	Non-required	0.6112	61.12%
Eye corrosion	-	0.9329	93.29%
Eye irritation	+	0.8081	80.81%
Skin irritation	-	0.6378	63.78%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5118	51.18%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.5308	53.08%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5309	53.09%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5262	52.62%
Acute Oral Toxicity (c)	III	0.7743	77.43%
Estrogen receptor binding	+	0.6430	64.30%
Androgen receptor binding	+	0.5498	54.98%
Thyroid receptor binding	-	0.7752	77.52%
Glucocorticoid receptor binding	-	0.6661	66.61%
Aromatase binding	+	0.6984	69.84%
PPAR gamma	-	0.4832	48.32%
Honey bee toxicity	-	0.9535	95.35%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9851	98.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.18%	96.09%
CHEMBL4208	P20618	Proteasome component C5	90.34%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	90.25%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.56%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.05%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.24%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.23%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.63%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.11%	96.12%
CHEMBL2581	P07339	Cathepsin D	85.37%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.69%	90.24%
CHEMBL2039	P27338	Monoamine oxidase B	81.77%	92.51%

Plants that contains it

• Zanthoxylum nitidum

Cross-Links

• PubChem: 101415130
• LOTUS: LTS0214102
• wikiData: Q105026446