2-(2,6-Dioxooxan-4-yl)but-2-enal

Details

• Internal ID: f98f0a5c-e1fc-4d25-a904-3ad9b5de1334
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 2-(2,6-dioxooxan-4-yl)but-2-enal
• SMILES (Canonical): CC=C(C=O)C1CC(=O)OC(=O)C1
• SMILES (Isomeric): CC=C(C=O)C1CC(=O)OC(=O)C1
• InChI: InChI=1S/C9H10O4/c1-2-6(5-10)7-3-8(11)13-9(12)4-7/h2,5,7H,3-4H2,1H3
• InChI Key: RFLNUHYJEZWZIP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	-	0.5276	52.76%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7438	74.38%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8311	83.11%
OATP1B3 inhibitior	+	0.9726	97.26%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8235	82.35%
P-glycoprotein inhibitior	-	0.9827	98.27%
P-glycoprotein substrate	-	0.9727	97.27%
CYP3A4 substrate	-	0.6137	61.37%
CYP2C9 substrate	-	0.5858	58.58%
CYP2D6 substrate	-	0.8903	89.03%
CYP3A4 inhibition	-	0.9237	92.37%
CYP2C9 inhibition	-	0.8935	89.35%
CYP2C19 inhibition	-	0.7651	76.51%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	-	0.9573	95.73%
CYP inhibitory promiscuity	-	0.9398	93.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7785	77.85%
Carcinogenicity (trinary)	Non-required	0.6509	65.09%
Eye corrosion	+	0.4585	45.85%
Eye irritation	+	0.9607	96.07%
Skin irritation	+	0.6421	64.21%
Skin corrosion	-	0.7059	70.59%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7049	70.49%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.7422	74.22%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6736	67.36%
Acute Oral Toxicity (c)	III	0.6599	65.99%
Estrogen receptor binding	-	0.8514	85.14%
Androgen receptor binding	-	0.7772	77.72%
Thyroid receptor binding	-	0.8892	88.92%
Glucocorticoid receptor binding	-	0.7762	77.62%
Aromatase binding	-	0.7543	75.43%
PPAR gamma	-	0.8209	82.09%
Honey bee toxicity	-	0.9205	92.05%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8473	84.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.34%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.47%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.21%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	81.22%	98.95%

Plants that contains it

• Jasminum grandiflorum

Cross-Links

• PubChem: 73321500
• LOTUS: LTS0008083
• wikiData: Q105235474