2,3-Dimethylacrylic acid, (E)-

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	66f6722f-80a5-4ee7-9545-1d4295ccc1d9
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids
IUPAC Name	(E)-2-methylbut-2-enoic acid
SMILES (Canonical)	CC=C(C)C(=O)O
SMILES (Isomeric)	C/C=C(\C)/C(=O)O
InChI	InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
InChI Key	UIERETOOQGIECD-ONEGZZNKSA-N
Popularity	434 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	1.00
Atomic LogP (AlogP)	1.04
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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80-59-1

(E)-2-Methylbut-2-enoic acid

Tiglinic acid

trans-2,3-Dimethylacrylic acid

trans-2-Methyl-2-butenoic acid

trans-2-Methylcrotonic acid

(E)-2,3-Dimethylacrylic acid

(E)-2-Methyl-2-butenoic acid

(E)-2-Methylcrotonic acid

2-Butenoic acid, 2-methyl-, (2E)-

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	+	0.7540	75.40%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6102	61.02%
OATP2B1 inhibitior	-	0.8716	87.16%
OATP1B1 inhibitior	+	0.9313	93.13%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9191	91.91%
P-glycoprotein inhibitior	-	0.9872	98.72%
P-glycoprotein substrate	-	0.9939	99.39%
CYP3A4 substrate	-	0.7711	77.11%
CYP2C9 substrate	-	0.5764	57.64%
CYP2D6 substrate	-	0.9256	92.56%
CYP3A4 inhibition	-	0.9435	94.35%
CYP2C9 inhibition	-	0.9202	92.02%
CYP2C19 inhibition	-	0.9594	95.94%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.9618	96.18%
CYP2C8 inhibition	-	0.9947	99.47%
CYP inhibitory promiscuity	-	0.9477	94.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7042	70.42%
Carcinogenicity (trinary)	Non-required	0.7204	72.04%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9764	97.64%
Skin irritation	+	0.8951	89.51%
Skin corrosion	+	0.9541	95.41%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8503	85.03%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.8073	80.73%
skin sensitisation	+	0.7139	71.39%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.8692	86.92%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6466	64.66%
Acute Oral Toxicity (c)	III	0.9035	90.35%
Estrogen receptor binding	-	0.9560	95.60%
Androgen receptor binding	-	0.8597	85.97%
Thyroid receptor binding	-	0.8903	89.03%
Glucocorticoid receptor binding	-	0.9214	92.14%
Aromatase binding	-	0.8968	89.68%
PPAR gamma	-	0.9230	92.30%
Honey bee toxicity	-	0.9678	96.78%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.7357	73.57%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.08%	96.09%

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.

Angelica archangelica