3-[3-Methoxy-4-(2-methylbut-2-enoyloxy)phenyl]prop-2-enyl 2-methylbut-2-enoate

Details

• Internal ID: 84cbf1e9-a644-479b-99eb-bca90f61f8f7
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: 3-[3-methoxy-4-(2-methylbut-2-enoyloxy)phenyl]prop-2-enyl 2-methylbut-2-enoate
• InChI: InChI=1S/C20H24O5/c1-6-14(3)19(21)24-12-8-9-16-10-11-17(18(13-16)23-5)25-20(22)15(4)7-2/h6-11,13H,12H2,1-5H3
• InChI Key: XBXXXXXDBUJKFO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.8406	84.06%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8450	84.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8873	88.73%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9576	95.76%
P-glycoprotein inhibitior	+	0.6947	69.47%
P-glycoprotein substrate	-	0.8498	84.98%
CYP3A4 substrate	-	0.5052	50.52%
CYP2C9 substrate	-	0.6211	62.11%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.6920	69.20%
CYP2C9 inhibition	-	0.5051	50.51%
CYP2C19 inhibition	+	0.6588	65.88%
CYP2D6 inhibition	-	0.8982	89.82%
CYP1A2 inhibition	+	0.6824	68.24%
CYP2C8 inhibition	+	0.4433	44.33%
CYP inhibitory promiscuity	+	0.6396	63.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7148	71.48%
Carcinogenicity (trinary)	Non-required	0.6545	65.45%
Eye corrosion	-	0.9683	96.83%
Eye irritation	-	0.6559	65.59%
Skin irritation	-	0.8125	81.25%
Skin corrosion	-	0.9840	98.40%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8813	88.13%
Micronuclear	+	0.5106	51.06%
Hepatotoxicity	+	0.6805	68.05%
skin sensitisation	-	0.6147	61.47%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6696	66.96%
Estrogen receptor binding	+	0.8363	83.63%
Androgen receptor binding	+	0.5197	51.97%
Thyroid receptor binding	+	0.6907	69.07%
Glucocorticoid receptor binding	+	0.6994	69.94%
Aromatase binding	+	0.5241	52.41%
PPAR gamma	-	0.7137	71.37%
Honey bee toxicity	-	0.7618	76.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5293	52.93%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.46%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.60%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.52%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.99%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.96%	89.00%
CHEMBL2535	P11166	Glucose transporter	86.51%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.60%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.32%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.22%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.95%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.50%	89.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.13%	95.50%

Plants that contains it

• Blumea lacera

Cross-Links

• PubChem: 78384694
• LOTUS: LTS0089298
• wikiData: Q105324821