(E)-3-(4-hydroxy-3-methoxyphenyl)(113C)prop-2-enal

Details

• Internal ID: e78bbc64-0305-4f6b-818b-c1e9fa5b4f01
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: (E)-3-(4-hydroxy-3-methoxyphenyl)(113C)prop-2-enal
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC=O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/[13CH]=O)O
• InChI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+/i6+1
• InChI Key: DKZBBWMURDFHNE-GPIBYUKOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₃
• Molecular Weight: 179.18 g/mol
• Exact Mass: 179.06634901 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7726	77.26%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8786	87.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9305	93.05%
OATP1B3 inhibitior	+	0.9881	98.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8417	84.17%
P-glycoprotein inhibitior	-	0.9871	98.71%
P-glycoprotein substrate	-	0.9724	97.24%
CYP3A4 substrate	-	0.6304	63.04%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.7827	78.27%
CYP3A4 inhibition	-	0.8912	89.12%
CYP2C9 inhibition	-	0.9114	91.14%
CYP2C19 inhibition	-	0.6187	61.87%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.5464	54.64%
CYP2C8 inhibition	-	0.5929	59.29%
CYP inhibitory promiscuity	-	0.6990	69.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7575	75.75%
Carcinogenicity (trinary)	Non-required	0.5356	53.56%
Eye corrosion	+	0.9414	94.14%
Eye irritation	+	0.9961	99.61%
Skin irritation	+	0.8892	88.92%
Skin corrosion	-	0.8704	87.04%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7194	71.94%
Micronuclear	+	0.5363	53.63%
Hepatotoxicity	+	0.5197	51.97%
skin sensitisation	-	0.5663	56.63%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.7246	72.46%
Acute Oral Toxicity (c)	III	0.7861	78.61%
Estrogen receptor binding	+	0.5956	59.56%
Androgen receptor binding	-	0.5068	50.68%
Thyroid receptor binding	-	0.7525	75.25%
Glucocorticoid receptor binding	-	0.7682	76.82%
Aromatase binding	-	0.7375	73.75%
PPAR gamma	-	0.6611	66.11%
Honey bee toxicity	-	0.9409	94.09%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5345	53.45%
Fish aquatic toxicity	+	0.8948	89.48%

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	97.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.18%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.99%	96.00%
CHEMBL3194	P02766	Transthyretin	93.87%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.49%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.50%	96.09%
CHEMBL4208	P20618	Proteasome component C5	88.10%	90.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	87.11%	98.11%
CHEMBL1951	P21397	Monoamine oxidase A	84.78%	91.49%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.72%	90.24%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.42%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.30%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.03%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	81.91%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.54%	99.15%
CHEMBL2535	P11166	Glucose transporter	80.89%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.22%	89.00%

Plants that contains it

• Aquilaria sinensis
• Styrax benzoin

Cross-Links

• PubChem: 10866923
• NPASS: NPC236517