[(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 2fd3b233-438c-49a6-84c5-9f4f07527aa5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C10H16O3/c1-5-7(2)10(12)13-6-8(3)9(4)11/h5,9,11H,3,6H2,1-2,4H3/b7-5-/t9-/m0/s1
• InChI Key: ZXIXPJWAJGFLEJ-PGBBXKAQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 3
• 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	+	0.9899	98.99%
Caco-2	+	0.6036	60.36%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7687	76.87%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8775	87.75%
P-glycoprotein inhibitior	-	0.9794	97.94%
P-glycoprotein substrate	-	0.9461	94.61%
CYP3A4 substrate	-	0.6172	61.72%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8817	88.17%
CYP3A4 inhibition	-	0.7756	77.56%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.8419	84.19%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.8508	85.08%
CYP2C8 inhibition	-	0.9742	97.42%
CYP inhibitory promiscuity	-	0.8054	80.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5249	52.49%
Carcinogenicity (trinary)	Non-required	0.6789	67.89%
Eye corrosion	-	0.6183	61.83%
Eye irritation	+	0.6860	68.60%
Skin irritation	+	0.6918	69.18%
Skin corrosion	-	0.9057	90.57%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5757	57.57%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	+	0.4898	48.98%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.7053	70.53%
Acute Oral Toxicity (c)	III	0.5943	59.43%
Estrogen receptor binding	-	0.8746	87.46%
Androgen receptor binding	-	0.8459	84.59%
Thyroid receptor binding	-	0.6365	63.65%
Glucocorticoid receptor binding	-	0.8079	80.79%
Aromatase binding	-	0.6105	61.05%
PPAR gamma	-	0.8649	86.49%
Honey bee toxicity	-	0.7884	78.84%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.9294	92.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.98%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.20%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.60%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	87.01%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.40%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.30%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.39%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.10%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.54%	96.47%

Plants that contains it

• Chamaemelum nobile

Cross-Links

• PubChem: 162955701
• LOTUS: LTS0144357
• wikiData: Q105385556