2,3-Dimethylacrylic acid, (Z)-

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	f6e8ed39-178d-4e57-a480-dfcf40f5ccad
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids
IUPAC Name	(Z)-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-ARJAWSKDSA-N
Popularity	43 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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565-63-9

cis-2-Methyl-2-butenoic acid

2-Methylisocrotonic acid

(Z)-2-methylbut-2-enoic acid

(2Z)-2-methylbut-2-enoic acid

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

2-butenoic acid, 2-methyl-, (2Z)-

2-methyl-2Z-butenoic acid

Angelicasaeure

Angelikasaeure

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.

Acacia paradoxa

Adonis sutchuenensis

Angelica archangelica

Bongardia chrysogonum

Eragrostis curvula

Euryops arabicus