3-Methyl crotonic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	1e147946-08e7-4d37-8b22-f6c3174788d0
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids
IUPAC Name	3-methylbut-2-enoic acid
SMILES (Canonical)	CC(=CC(=O)O)C
SMILES (Isomeric)	CC(=CC(=O)O)C
InChI	InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
InChI Key	YYPNJNDODFVZLE-UHFFFAOYSA-N
Popularity	247 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₈O₂
Molecular Weight	100.12 g/mol
Exact Mass	100.052429494 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	1.20
Atomic LogP (AlogP)	1.04
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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3-methylbut-2-enoic acid

541-47-9

Senecioic acid

3-Methylcrotonic acid

3-METHYL-2-BUTENOIC ACID

2-Butenoic acid, 3-methyl-

SENECIC ACID

beta,beta-Dimethylacrylic acid

Crotonic acid, 3-methyl-

beta,beta-Dimethacrylic acid

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.8550	85.50%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6528	65.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9543	95.43%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9422	94.22%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9910	99.10%
CYP3A4 substrate	-	0.7696	76.96%
CYP2C9 substrate	-	0.5764	57.64%
CYP2D6 substrate	-	0.9256	92.56%
CYP3A4 inhibition	-	0.9595	95.95%
CYP2C9 inhibition	-	0.8779	87.79%
CYP2C19 inhibition	-	0.9609	96.09%
CYP2D6 inhibition	-	0.9462	94.62%
CYP1A2 inhibition	-	0.9653	96.53%
CYP2C8 inhibition	-	0.9958	99.58%
CYP inhibitory promiscuity	-	0.9422	94.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6842	68.42%
Carcinogenicity (trinary)	Non-required	0.7297	72.97%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9944	99.44%
Skin irritation	+	0.8623	86.23%
Skin corrosion	+	0.9522	95.22%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8181	81.81%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.6710	67.10%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.8929	89.29%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6276	62.76%
Acute Oral Toxicity (c)	III	0.8267	82.67%
Estrogen receptor binding	-	0.9656	96.56%
Androgen receptor binding	-	0.8790	87.90%
Thyroid receptor binding	-	0.8812	88.12%
Glucocorticoid receptor binding	-	0.9200	92.00%
Aromatase binding	-	0.9386	93.86%
PPAR gamma	-	0.8813	88.13%
Honey bee toxicity	-	0.9353	93.53%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.9800	98.00%
Fish aquatic toxicity	+	0.8072	80.72%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	85.95%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.44%	96.09%
CHEMBL2061	P19793	Retinoid X receptor alpha	80.44%	91.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Lithospermum erythrorhizon

Peucedanum japonicum

Senecio magnificus

Vitis vinifera