Neodifengpin

Details

• Internal ID: 242d3727-67eb-411a-ac2e-6d17ddce424d
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
• IUPAC Name: [4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate
• InChI: InChI=1S/C20H20O5/c1-23-17-13-16(9-6-12-21)14-18(24-2)20(17)25-19(22)11-10-15-7-4-3-5-8-15/h3-11,13-14,21H,12H2,1-2H3/b9-6+,11-10+
• InChI Key: JCYOWNRHTAWRSF-GOKBKIRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• (4-((E)-3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl) (E)-3-phenylprop-2-enoate
• [4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate
• RefChem:165195
• CHEMBL1094459

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	+	0.7257	72.57%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8562	85.62%
OATP2B1 inhibitior	-	0.7185	71.85%
OATP1B1 inhibitior	+	0.8969	89.69%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9125	91.25%
P-glycoprotein inhibitior	+	0.7642	76.42%
P-glycoprotein substrate	-	0.9162	91.62%
CYP3A4 substrate	-	0.5607	56.07%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8444	84.44%
CYP3A4 inhibition	-	0.6386	63.86%
CYP2C9 inhibition	-	0.8001	80.01%
CYP2C19 inhibition	-	0.5844	58.44%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	-	0.6044	60.44%
CYP2C8 inhibition	+	0.7245	72.45%
CYP inhibitory promiscuity	+	0.5981	59.81%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7771	77.71%
Carcinogenicity (trinary)	Non-required	0.7677	76.77%
Eye corrosion	-	0.9819	98.19%
Eye irritation	+	0.5720	57.20%
Skin irritation	-	0.7348	73.48%
Skin corrosion	-	0.9842	98.42%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6560	65.60%
Micronuclear	+	0.5540	55.40%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.7512	75.12%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6555	65.55%
Acute Oral Toxicity (c)	III	0.6773	67.73%
Estrogen receptor binding	+	0.9229	92.29%
Androgen receptor binding	+	0.8302	83.02%
Thyroid receptor binding	+	0.7197	71.97%
Glucocorticoid receptor binding	+	0.8248	82.48%
Aromatase binding	+	0.6189	61.89%
PPAR gamma	+	0.5851	58.51%
Honey bee toxicity	-	0.8735	87.35%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9791	97.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.72%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.38%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.88%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.36%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.59%	93.99%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.62%	96.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.87%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.80%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.72%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.53%	95.50%

Plants that contains it

• Illicium difengpi

Cross-Links

• PubChem: 46834834
• NPASS: NPC5423
• LOTUS: LTS0077133
• wikiData: Q105125264