[5,6-Dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate

Details

• Internal ID: a395e68e-9245-4fa7-a7b8-8dc7b8bdf390
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters
• IUPAC Name: [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate
• InChI: InChI=1S/C12H12O7/c13-5-6-4-7(14)10(16)11(9(6)15)19-12(17)8-2-1-3-18-8/h1-4,7,10-11,13-14,16H,5H2
• InChI Key: IUPQIDXKBSJTMR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₇
• Molecular Weight: 268.22 g/mol
• Exact Mass: 268.05830272 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.97
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7926	79.26%
Caco-2	-	0.8870	88.70%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8031	80.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9830	98.30%
P-glycoprotein inhibitior	-	0.9350	93.50%
P-glycoprotein substrate	-	0.9361	93.61%
CYP3A4 substrate	+	0.5589	55.89%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8785	87.85%
CYP3A4 inhibition	-	0.9258	92.58%
CYP2C9 inhibition	-	0.6143	61.43%
CYP2C19 inhibition	-	0.7228	72.28%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	-	0.5564	55.64%
CYP2C8 inhibition	-	0.7208	72.08%
CYP inhibitory promiscuity	-	0.5961	59.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.6597	65.97%
Eye corrosion	-	0.9770	97.70%
Eye irritation	-	0.7072	70.72%
Skin irritation	-	0.7140	71.40%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.8614	86.14%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7846	78.46%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4651	46.51%
Acute Oral Toxicity (c)	III	0.5165	51.65%
Estrogen receptor binding	-	0.6617	66.17%
Androgen receptor binding	-	0.7338	73.38%
Thyroid receptor binding	-	0.8200	82.00%
Glucocorticoid receptor binding	-	0.5402	54.02%
Aromatase binding	-	0.5535	55.35%
PPAR gamma	-	0.6185	61.85%
Honey bee toxicity	-	0.8914	89.14%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6550	65.50%
Fish aquatic toxicity	+	0.9338	93.38%

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	93.31%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.49%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	86.32%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.16%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.49%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.92%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.91%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.70%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75166532
• LOTUS: LTS0215492
• wikiData: Q104169139