2-Methyl-pent-2-enal

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	f66aa6a0-7ac7-4b2f-a82a-3f4780319bbd
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals
IUPAC Name	2-methylpent-2-enal
SMILES (Canonical)	CCC=C(C)C=O
SMILES (Isomeric)	CCC=C(C)C=O
InChI	InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3
InChI Key	IDEYZABHVQLHAF-UHFFFAOYSA-N
Popularity	38 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₀O
Molecular Weight	98.14 g/mol
Exact Mass	98.073164938 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	1.40
Atomic LogP (AlogP)	1.54
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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2-methyl-pent-2-enal

DTXSID3052301

2-methyl 2-pentenal

AKOS025243213

FT-0612926

FT-0770634

D91397

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	+	0.9967	99.67%
Caco-2	+	0.9055	90.55%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4027	40.27%
OATP2B1 inhibitior	-	0.8689	86.89%
OATP1B1 inhibitior	+	0.9284	92.84%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9072	90.72%
P-glycoprotein inhibitior	-	0.9884	98.84%
P-glycoprotein substrate	-	0.9692	96.92%
CYP3A4 substrate	-	0.7262	72.62%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8311	83.11%
CYP3A4 inhibition	-	0.9719	97.19%
CYP2C9 inhibition	-	0.9080	90.80%
CYP2C19 inhibition	-	0.8881	88.81%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	-	0.7572	75.72%
CYP2C8 inhibition	-	0.9885	98.85%
CYP inhibitory promiscuity	-	0.6463	64.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	+	0.9546	95.46%
Eye irritation	+	0.9830	98.30%
Skin irritation	+	0.9141	91.41%
Skin corrosion	+	0.9069	90.69%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7314	73.14%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5823	58.23%
skin sensitisation	+	0.9712	97.12%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5409	54.09%
Acute Oral Toxicity (c)	III	0.7932	79.32%
Estrogen receptor binding	-	0.9608	96.08%
Androgen receptor binding	-	0.9472	94.72%
Thyroid receptor binding	-	0.9060	90.60%
Glucocorticoid receptor binding	-	0.9377	93.77%
Aromatase binding	-	0.9027	90.27%
PPAR gamma	-	0.8627	86.27%
Honey bee toxicity	-	0.9353	93.53%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.8636	86.36%

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	87.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.29%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.15%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.32%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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