Delitpyrone C

Details

• Internal ID: 31b00341-7a44-4907-b740-9601af70d239
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (5E)-5-[(2S)-2-hydroxybutylidene]-4-methoxy-6-methylidenepyran-2-one
• SMILES (Canonical): CCC(C=C1C(=C)OC(=O)C=C1OC)O
• SMILES (Isomeric): CC[C@@H](/C=C/1\C(=C)OC(=O)C=C1OC)O
• InChI: InChI=1S/C11H14O4/c1-4-8(12)5-9-7(2)15-11(13)6-10(9)14-3/h5-6,8,12H,2,4H2,1,3H3/b9-5+/t8-/m0/s1
• InChI Key: KAZFYABALURVIB-MOIHINDBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -0.39
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	+	0.7728	77.28%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7682	76.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	+	0.9646	96.46%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8502	85.02%
P-glycoprotein inhibitior	-	0.9274	92.74%
P-glycoprotein substrate	-	0.8646	86.46%
CYP3A4 substrate	-	0.5848	58.48%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8053	80.53%
CYP3A4 inhibition	-	0.7456	74.56%
CYP2C9 inhibition	-	0.8501	85.01%
CYP2C19 inhibition	+	0.6770	67.70%
CYP2D6 inhibition	-	0.9184	91.84%
CYP1A2 inhibition	-	0.8257	82.57%
CYP2C8 inhibition	-	0.7910	79.10%
CYP inhibitory promiscuity	-	0.5916	59.16%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.8372	83.72%
Carcinogenicity (trinary)	Non-required	0.7078	70.78%
Eye corrosion	-	0.9579	95.79%
Eye irritation	+	0.6495	64.95%
Skin irritation	-	0.6676	66.76%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5534	55.34%
Micronuclear	+	0.5977	59.77%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6049	60.49%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7551	75.51%
Acute Oral Toxicity (c)	III	0.5351	53.51%
Estrogen receptor binding	-	0.6846	68.46%
Androgen receptor binding	-	0.5520	55.20%
Thyroid receptor binding	-	0.7305	73.05%
Glucocorticoid receptor binding	-	0.6844	68.44%
Aromatase binding	-	0.8245	82.45%
PPAR gamma	+	0.6855	68.55%
Honey bee toxicity	-	0.8624	86.24%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9159	91.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.15%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.06%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.59%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.21%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.99%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	88.67%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	87.01%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.87%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.40%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.92%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.89%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.31%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.31%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588654
• LOTUS: LTS0130413
• wikiData: Q105138048