Salfredin 4

Details

• Internal ID: 08d50a25-2a20-47f2-950d-bb2f8cec1bb9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 5-hydroxy-7-(hydroxymethyl)-2,2-dimethylchromene-6-carboxylic acid
• InChI: InChI=1S/C13H14O5/c1-13(2)4-3-8-9(18-13)5-7(6-14)10(11(8)15)12(16)17/h3-5,14-15H,6H2,1-2H3,(H,16,17)
• InChI Key: SQUWDMLTGSLTBT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9101	91.01%
Caco-2	+	0.6696	66.96%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7344	73.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8365	83.65%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8851	88.51%
P-glycoprotein inhibitior	-	0.9442	94.42%
P-glycoprotein substrate	-	0.8906	89.06%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.8730	87.30%
CYP3A4 inhibition	-	0.6203	62.03%
CYP2C9 inhibition	+	0.5659	56.59%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8479	84.79%
CYP1A2 inhibition	+	0.5967	59.67%
CYP2C8 inhibition	-	0.7795	77.95%
CYP inhibitory promiscuity	+	0.6947	69.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6897	68.97%
Eye corrosion	-	0.9865	98.65%
Eye irritation	+	0.7925	79.25%
Skin irritation	-	0.7190	71.90%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	+	0.5477	54.77%
Human Ether-a-go-go-Related Gene inhibition	-	0.6254	62.54%
Micronuclear	+	0.5174	51.74%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7566	75.66%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5989	59.89%
Acute Oral Toxicity (c)	III	0.4810	48.10%
Estrogen receptor binding	+	0.7803	78.03%
Androgen receptor binding	-	0.4835	48.35%
Thyroid receptor binding	-	0.5609	56.09%
Glucocorticoid receptor binding	+	0.8377	83.77%
Aromatase binding	+	0.6029	60.29%
PPAR gamma	+	0.7431	74.31%
Honey bee toxicity	-	0.9346	93.46%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9460	94.60%

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	98.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.27%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.65%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.95%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.84%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.59%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.88%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.78%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584974
• LOTUS: LTS0047017
• wikiData: Q77379552