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

Details

• Internal ID: 9ce6135d-a896-4d73-860e-952fd7bc3859
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: 3-[2,3-dimethoxy-4-(2-methylbut-2-enoyloxy)phenyl]prop-2-enyl 2-methylbut-2-enoate
• InChI: InChI=1S/C21H26O6/c1-7-14(3)20(22)26-13-9-10-16-11-12-17(19(25-6)18(16)24-5)27-21(23)15(4)8-2/h7-12H,13H2,1-6H3
• InChI Key: AVUQXTCTNLQPOU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₆
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.17293854 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.8603	86.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8309	83.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8810	88.10%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9694	96.94%
P-glycoprotein inhibitior	+	0.8049	80.49%
P-glycoprotein substrate	-	0.8365	83.65%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6211	62.11%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.7458	74.58%
CYP2C9 inhibition	-	0.6264	62.64%
CYP2C19 inhibition	+	0.6572	65.72%
CYP2D6 inhibition	-	0.9155	91.55%
CYP1A2 inhibition	+	0.7110	71.10%
CYP2C8 inhibition	-	0.6506	65.06%
CYP inhibitory promiscuity	+	0.5978	59.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7331	73.31%
Carcinogenicity (trinary)	Non-required	0.6703	67.03%
Eye corrosion	-	0.9649	96.49%
Eye irritation	-	0.7468	74.68%
Skin irritation	-	0.8175	81.75%
Skin corrosion	-	0.9848	98.48%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7670	76.70%
Micronuclear	+	0.5547	55.47%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.5603	56.03%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6350	63.50%
Acute Oral Toxicity (c)	III	0.6229	62.29%
Estrogen receptor binding	+	0.8602	86.02%
Androgen receptor binding	+	0.5678	56.78%
Thyroid receptor binding	+	0.6989	69.89%
Glucocorticoid receptor binding	+	0.8158	81.58%
Aromatase binding	-	0.5106	51.06%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8579	85.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9858	98.58%

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	97.02%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.92%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.14%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.10%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.79%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.68%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.86%	95.56%
CHEMBL2535	P11166	Glucose transporter	82.33%	98.75%
CHEMBL2581	P07339	Cathepsin D	80.34%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.01%	89.00%

Plants that contains it

• Blumea lacera

Cross-Links

• PubChem: 163075778
• LOTUS: LTS0126137
• wikiData: Q104919851