[(E)-3-[3-methoxy-4-(3-methylbutanoyloxy)phenyl]prop-2-enyl] 3-methylbutanoate

Details

• Internal ID: 0e6d30c9-068b-440d-b447-0280933d0a1b
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [(E)-3-[3-methoxy-4-(3-methylbutanoyloxy)phenyl]prop-2-enyl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC=CC1=CC(=C(C=C1)OC(=O)CC(C)C)OC
• SMILES (Isomeric): CC(C)CC(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)CC(C)C)OC
• InChI: InChI=1S/C20H28O5/c1-14(2)11-19(21)24-10-6-7-16-8-9-17(18(13-16)23-5)25-20(22)12-15(3)4/h6-9,13-15H,10-12H2,1-5H3/b7-6+
• InChI Key: UUFSKGRWZUFEKE-VOTSOKGWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.8399	83.99%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9181	91.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8984	89.84%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8066	80.66%
P-glycoprotein inhibitior	-	0.5323	53.23%
P-glycoprotein substrate	-	0.8268	82.68%
CYP3A4 substrate	-	0.5290	52.90%
CYP2C9 substrate	-	0.6159	61.59%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	+	0.6546	65.46%
CYP2C9 inhibition	-	0.5414	54.14%
CYP2C19 inhibition	+	0.5891	58.91%
CYP2D6 inhibition	-	0.8732	87.32%
CYP1A2 inhibition	+	0.6701	67.01%
CYP2C8 inhibition	-	0.6921	69.21%
CYP inhibitory promiscuity	-	0.7037	70.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7252	72.52%
Carcinogenicity (trinary)	Non-required	0.5862	58.62%
Eye corrosion	-	0.9681	96.81%
Eye irritation	-	0.8551	85.51%
Skin irritation	-	0.9243	92.43%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8312	83.12%
Micronuclear	-	0.6497	64.97%
Hepatotoxicity	+	0.5805	58.05%
skin sensitisation	-	0.5604	56.04%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.7213	72.13%
Acute Oral Toxicity (c)	III	0.5515	55.15%
Estrogen receptor binding	+	0.5612	56.12%
Androgen receptor binding	-	0.5427	54.27%
Thyroid receptor binding	+	0.6020	60.20%
Glucocorticoid receptor binding	-	0.4651	46.51%
Aromatase binding	+	0.5940	59.40%
PPAR gamma	-	0.8835	88.35%
Honey bee toxicity	-	0.8298	82.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5293	52.93%
Fish aquatic toxicity	+	0.9944	99.44%

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	97.41%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.31%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.66%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.06%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.14%	98.75%
CHEMBL2581	P07339	Cathepsin D	85.35%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.07%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	84.49%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.33%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.02%	89.62%

Plants that contains it

• Asteriscus graveolens

Cross-Links

• PubChem: 122180596
• LOTUS: LTS0047176
• wikiData: Q105279298