[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] 2-methylpropanoate

Details

• Internal ID: 0bb3e8c8-7347-4dba-9c02-61b08152318a
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: [(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OCC=CC1=CC(=C(C(=C1)OC)O)OC
• SMILES (Isomeric): CC(C)C(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O)OC
• InChI: InChI=1S/C15H20O5/c1-10(2)15(17)20-7-5-6-11-8-12(18-3)14(16)13(9-11)19-4/h5-6,8-10,16H,7H2,1-4H3/b6-5+
• InChI Key: FSWPYMKNTNNDMB-AATRIKPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	+	0.7676	76.76%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8891	88.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8050	80.50%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6527	65.27%
P-glycoprotein inhibitior	-	0.8912	89.12%
P-glycoprotein substrate	-	0.8761	87.61%
CYP3A4 substrate	-	0.5914	59.14%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8458	84.58%
CYP3A4 inhibition	-	0.7442	74.42%
CYP2C9 inhibition	-	0.7442	74.42%
CYP2C19 inhibition	-	0.7586	75.86%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.7264	72.64%
CYP2C8 inhibition	-	0.7409	74.09%
CYP inhibitory promiscuity	-	0.6940	69.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7271	72.71%
Carcinogenicity (trinary)	Non-required	0.6949	69.49%
Eye corrosion	-	0.9645	96.45%
Eye irritation	+	0.7918	79.18%
Skin irritation	-	0.7666	76.66%
Skin corrosion	-	0.9820	98.20%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8632	86.32%
Micronuclear	-	0.6297	62.97%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.5885	58.85%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6416	64.16%
Acute Oral Toxicity (c)	III	0.7418	74.18%
Estrogen receptor binding	+	0.8168	81.68%
Androgen receptor binding	-	0.5090	50.90%
Thyroid receptor binding	+	0.6273	62.73%
Glucocorticoid receptor binding	+	0.6730	67.30%
Aromatase binding	+	0.7050	70.50%
PPAR gamma	-	0.6492	64.92%
Honey bee toxicity	-	0.9017	90.17%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9692	96.92%

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	97.35%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.13%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.06%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.03%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.96%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.78%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.69%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.31%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.94%	98.95%
CHEMBL3194	P02766	Transthyretin	82.89%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	80.77%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.24%	92.62%

Plants that contains it

• Argyranthemum adauctum

Cross-Links

• PubChem: 158131944
• LOTUS: LTS0256832
• wikiData: Q105000904