6-hydroxy-2-[(E)-2-methylsulfinylethenyl]chromen-4-one

Details

• Internal ID: 0c32dd38-8553-44c5-915f-8dde0ace56fb
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6-hydroxy-2-[(E)-2-methylsulfinylethenyl]chromen-4-one
• SMILES (Canonical): CS(=O)C=CC1=CC(=O)C2=C(O1)C=CC(=C2)O
• SMILES (Isomeric): CS(=O)/C=C/C1=CC(=O)C2=C(O1)C=CC(=C2)O
• InChI: InChI=1S/C12H10O4S/c1-17(15)5-4-9-7-11(14)10-6-8(13)2-3-12(10)16-9/h2-7,13H,1H3/b5-4+
• InChI Key: CZQRJKNTXXRWAS-SNAWJCMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₄S
• Molecular Weight: 250.27 g/mol
• Exact Mass: 250.02997997 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	-	0.5910	59.10%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3963	39.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8473	84.73%
OATP1B3 inhibitior	+	0.9761	97.61%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6813	68.13%
P-glycoprotein inhibitior	-	0.8924	89.24%
P-glycoprotein substrate	-	0.7969	79.69%
CYP3A4 substrate	-	0.5319	53.19%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	+	0.7575	75.75%
CYP2C9 inhibition	-	0.5529	55.29%
CYP2C19 inhibition	-	0.6591	65.91%
CYP2D6 inhibition	-	0.8843	88.43%
CYP1A2 inhibition	+	0.7644	76.44%
CYP2C8 inhibition	-	0.6053	60.53%
CYP inhibitory promiscuity	-	0.7313	73.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6326	63.26%
Carcinogenicity (trinary)	Non-required	0.5663	56.63%
Eye corrosion	-	0.9311	93.11%
Eye irritation	+	0.8341	83.41%
Skin irritation	-	0.7269	72.69%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8288	82.88%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5539	55.39%
skin sensitisation	-	0.8485	84.85%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6936	69.36%
Acute Oral Toxicity (c)	III	0.6320	63.20%
Estrogen receptor binding	+	0.8022	80.22%
Androgen receptor binding	+	0.7802	78.02%
Thyroid receptor binding	-	0.6482	64.82%
Glucocorticoid receptor binding	+	0.6455	64.55%
Aromatase binding	+	0.7894	78.94%
PPAR gamma	+	0.6887	68.87%
Honey bee toxicity	-	0.8835	88.35%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9499	94.99%

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	98.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.27%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.48%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.04%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.85%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.19%	99.23%
CHEMBL3194	P02766	Transthyretin	82.05%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.43%	90.71%

Plants that contains it

• Dirca palustris

Cross-Links

• PubChem: 122182003
• LOTUS: LTS0111710
• wikiData: Q104973024