methyl (Z,2S)-5-hydroxy-2-(2-methylbut-3-en-2-yl)-3-oxo-5-phenylpent-4-enoate

Details

• Internal ID: b75cf7e3-5f37-458e-a0f4-92018d41aec0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: methyl (Z,2S)-5-hydroxy-2-(2-methylbut-3-en-2-yl)-3-oxo-5-phenylpent-4-enoate
• InChI: InChI=1S/C17H20O4/c1-5-17(2,3)15(16(20)21-4)14(19)11-13(18)12-9-7-6-8-10-12/h5-11,15,18H,1H2,2-4H3/b13-11-/t15-/m0/s1
• InChI Key: LMDDTBBMVTYWJQ-HVCHUGMYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9684	96.84%
Caco-2	+	0.7789	77.89%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8674	86.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9470	94.70%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8201	82.01%
P-glycoprotein inhibitior	-	0.6600	66.00%
P-glycoprotein substrate	-	0.9226	92.26%
CYP3A4 substrate	-	0.5124	51.24%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.8977	89.77%
CYP3A4 inhibition	-	0.5965	59.65%
CYP2C9 inhibition	-	0.7693	76.93%
CYP2C19 inhibition	-	0.8496	84.96%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	-	0.9283	92.83%
CYP2C8 inhibition	-	0.6310	63.10%
CYP inhibitory promiscuity	-	0.8927	89.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5052	50.52%
Carcinogenicity (trinary)	Non-required	0.6517	65.17%
Eye corrosion	-	0.8775	87.75%
Eye irritation	+	0.5413	54.13%
Skin irritation	-	0.6809	68.09%
Skin corrosion	-	0.9891	98.91%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6479	64.79%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7659	76.59%
skin sensitisation	+	0.6497	64.97%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.5671	56.71%
Acute Oral Toxicity (c)	III	0.3973	39.73%
Estrogen receptor binding	+	0.8812	88.12%
Androgen receptor binding	+	0.5963	59.63%
Thyroid receptor binding	+	0.7103	71.03%
Glucocorticoid receptor binding	-	0.5934	59.34%
Aromatase binding	+	0.7434	74.34%
PPAR gamma	-	0.6056	60.56%
Honey bee toxicity	-	0.8478	84.78%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9843	98.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.10%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.85%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.76%	100.00%
CHEMBL2535	P11166	Glucose transporter	87.59%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.96%	91.11%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	86.42%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.40%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.42%	91.07%
CHEMBL5028	O14672	ADAM10	84.04%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	82.52%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.38%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.82%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.39%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163193275
• LOTUS: LTS0202272
• wikiData: Q105153877