1-[4-Hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethyl acetate

Details

• Internal ID: 975b79fd-55b2-4d04-a24e-0b52fb9f4217
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: 1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethyl acetate
• SMILES (Canonical): CC(C1=CC(=C(C=C1)O)C(=O)C=C(C)C)OC(=O)C
• SMILES (Isomeric): CC(C1=CC(=C(C=C1)O)C(=O)C=C(C)C)OC(=O)C
• InChI: InChI=1S/C15H18O4/c1-9(2)7-15(18)13-8-12(5-6-14(13)17)10(3)19-11(4)16/h5-8,10,17H,1-4H3
• InChI Key: OMEOWFVOQASFOM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.6678	66.78%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9089	90.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9363	93.63%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8354	83.54%
P-glycoprotein inhibitior	-	0.8728	87.28%
P-glycoprotein substrate	-	0.8989	89.89%
CYP3A4 substrate	-	0.6215	62.15%
CYP2C9 substrate	-	0.5841	58.41%
CYP2D6 substrate	-	0.8919	89.19%
CYP3A4 inhibition	-	0.8753	87.53%
CYP2C9 inhibition	-	0.5788	57.88%
CYP2C19 inhibition	+	0.5629	56.29%
CYP2D6 inhibition	-	0.8801	88.01%
CYP1A2 inhibition	-	0.5274	52.74%
CYP2C8 inhibition	-	0.9466	94.66%
CYP inhibitory promiscuity	-	0.6808	68.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6378	63.78%
Carcinogenicity (trinary)	Non-required	0.6469	64.69%
Eye corrosion	-	0.9423	94.23%
Eye irritation	+	0.7686	76.86%
Skin irritation	-	0.6348	63.48%
Skin corrosion	-	0.9620	96.20%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6001	60.01%
Micronuclear	+	0.6033	60.33%
Hepatotoxicity	-	0.5053	50.53%
skin sensitisation	+	0.4724	47.24%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6961	69.61%
Acute Oral Toxicity (c)	III	0.4613	46.13%
Estrogen receptor binding	+	0.7861	78.61%
Androgen receptor binding	+	0.6513	65.13%
Thyroid receptor binding	+	0.5359	53.59%
Glucocorticoid receptor binding	-	0.6876	68.76%
Aromatase binding	+	0.5400	54.00%
PPAR gamma	-	0.5634	56.34%
Honey bee toxicity	-	0.8187	81.87%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.54%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.50%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.22%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	88.96%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.41%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.06%	90.71%

Plants that contains it

• Calea cuneifolia

Cross-Links

• PubChem: 163026011
• LOTUS: LTS0274604
• wikiData: Q104193503