(E)-2-(4-methylpent-3-enyl)but-2-enedial

Details

• Internal ID: 9186cc50-bd3a-4321-9d75-ee31d7cb9300
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (E)-2-(4-methylpent-3-enyl)but-2-enedial
• SMILES (Canonical): CC(=CCCC(=CC=O)C=O)C
• SMILES (Isomeric): CC(=CCC/C(=C\C=O)/C=O)C
• InChI: InChI=1S/C10H14O2/c1-9(2)4-3-5-10(8-12)6-7-11/h4,6-8H,3,5H2,1-2H3/b10-6+
• InChI Key: RZUYNBNUYOKGPO-UXBLZVDNSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 121325-68-6
• alpha-Acaridial
• alpha-(E)-Acaridial
• 2-Butenedial, 2-(4-methyl-3-pentenyl)-, (E)-
• SCHEMBL1301033
• 2(e)-(4-methyl-3-pentenyl)-butenedial

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.8529	85.29%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.3976	39.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8235	82.35%
P-glycoprotein inhibitior	-	0.9845	98.45%
P-glycoprotein substrate	-	0.9646	96.46%
CYP3A4 substrate	-	0.6271	62.71%
CYP2C9 substrate	+	0.5960	59.60%
CYP2D6 substrate	-	0.8615	86.15%
CYP3A4 inhibition	-	0.9796	97.96%
CYP2C9 inhibition	-	0.8695	86.95%
CYP2C19 inhibition	-	0.8936	89.36%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.7977	79.77%
CYP2C8 inhibition	-	0.9789	97.89%
CYP inhibitory promiscuity	-	0.7984	79.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6588	65.88%
Eye corrosion	+	0.8943	89.43%
Eye irritation	+	0.9324	93.24%
Skin irritation	+	0.8951	89.51%
Skin corrosion	+	0.7459	74.59%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7192	71.92%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.9428	94.28%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9014	90.14%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.7077	70.77%
Acute Oral Toxicity (c)	III	0.7761	77.61%
Estrogen receptor binding	-	0.8659	86.59%
Androgen receptor binding	-	0.8703	87.03%
Thyroid receptor binding	-	0.7881	78.81%
Glucocorticoid receptor binding	-	0.6907	69.07%
Aromatase binding	-	0.6099	60.99%
PPAR gamma	-	0.5657	56.57%
Honey bee toxicity	-	0.9148	91.48%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8361	83.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	84.21%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.85%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.99%	99.17%
CHEMBL2581	P07339	Cathepsin D	80.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.11%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442437
• LOTUS: LTS0275618
• wikiData: Q105248626