Chelidonate

Details

• Internal ID: f033f38e-45c2-46f0-a2c5-ad8e1b13b38a
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-oxopyran-2,6-dicarboxylate
• InChI: InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2
• InChI Key: PBAYDYUZOSNJGU-UHFFFAOYSA-L
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₂O₆-₂
• Molecular Weight: 182.09 g/mol
• Exact Mass: 181.98513778 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -2.63
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• DTXSID50975456
• 4-oxo-4H-pyran-2,6-dicarboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8466	84.66%
Caco-2	-	0.7942	79.42%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7079	70.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9425	94.25%
OATP1B3 inhibitior	+	0.9767	97.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9834	98.34%
P-glycoprotein inhibitior	-	0.9689	96.89%
P-glycoprotein substrate	-	0.9925	99.25%
CYP3A4 substrate	-	0.7559	75.59%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.9134	91.34%
CYP2C9 inhibition	-	0.9180	91.80%
CYP2C19 inhibition	-	0.8556	85.56%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.7799	77.99%
CYP2C8 inhibition	-	0.9626	96.26%
CYP inhibitory promiscuity	-	0.9509	95.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8419	84.19%
Carcinogenicity (trinary)	Non-required	0.6175	61.75%
Eye corrosion	+	0.4507	45.07%
Eye irritation	+	0.9961	99.61%
Skin irritation	+	0.7522	75.22%
Skin corrosion	-	0.8044	80.44%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9142	91.42%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8575	85.75%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6230	62.30%
Acute Oral Toxicity (c)	III	0.6188	61.88%
Estrogen receptor binding	-	0.9032	90.32%
Androgen receptor binding	-	0.6935	69.35%
Thyroid receptor binding	-	0.8809	88.09%
Glucocorticoid receptor binding	+	0.6059	60.59%
Aromatase binding	-	0.8223	82.23%
PPAR gamma	-	0.6389	63.89%
Honey bee toxicity	-	0.9339	93.39%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6852	68.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.97%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.63%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.41%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.11%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.06%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.66%	89.00%

Plants that contains it

• Chelidonium majus

Cross-Links

• PubChem: 4678324
• NPASS: NPC154594