[(1S)-1-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]ethyl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 5a8f114f-50f6-4ee1-8a68-e25d5325829e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [(1S)-1-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]ethyl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C19H26O3/c1-7-14(4)19(20)22-15(5)16-10-11-18(21-6)17(12-16)9-8-13(2)3/h7-8,10-12,15H,9H2,1-6H3/b14-7-/t15-/m0/s1
• InChI Key: PNAKDLFJLKYWJM-GSHXUFRSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.77
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9536	95.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8585	85.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8326	83.26%
P-glycoprotein inhibitior	-	0.5394	53.94%
P-glycoprotein substrate	-	0.6678	66.78%
CYP3A4 substrate	-	0.5195	51.95%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8427	84.27%
CYP3A4 inhibition	-	0.8552	85.52%
CYP2C9 inhibition	-	0.7715	77.15%
CYP2C19 inhibition	+	0.5370	53.70%
CYP2D6 inhibition	-	0.8986	89.86%
CYP1A2 inhibition	-	0.5080	50.80%
CYP2C8 inhibition	-	0.8925	89.25%
CYP inhibitory promiscuity	+	0.7559	75.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6393	63.93%
Carcinogenicity (trinary)	Non-required	0.6429	64.29%
Eye corrosion	-	0.9392	93.92%
Eye irritation	-	0.8561	85.61%
Skin irritation	-	0.6536	65.36%
Skin corrosion	-	0.9866	98.66%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8841	88.41%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.6607	66.07%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.5902	59.02%
Acute Oral Toxicity (c)	III	0.8274	82.74%
Estrogen receptor binding	+	0.7641	76.41%
Androgen receptor binding	-	0.6620	66.20%
Thyroid receptor binding	+	0.6927	69.27%
Glucocorticoid receptor binding	+	0.6149	61.49%
Aromatase binding	+	0.5833	58.33%
PPAR gamma	+	0.5171	51.71%
Honey bee toxicity	-	0.8343	83.43%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5707	57.07%
Fish aquatic toxicity	+	0.9951	99.51%

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	97.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.77%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.59%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.18%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	91.59%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.40%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.70%	94.45%
CHEMBL2535	P11166	Glucose transporter	88.78%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.05%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	84.66%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.32%	89.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.38%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.33%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.02%	90.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.52%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.25%	91.07%

Plants that contains it

• Trichogonia grazielae

Cross-Links

• PubChem: 162904337
• LOTUS: LTS0117805
• wikiData: Q105211843