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

Details

• Internal ID: e85ba647-d895-475e-9690-901fc1f9a8cc
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6-methoxy-2-[(E)-2-methylsulfinylethenyl]chromen-4-one
• SMILES (Canonical): COC1=CC2=C(C=C1)OC(=CC2=O)C=CS(=O)C
• SMILES (Isomeric): COC1=CC2=C(C=C1)OC(=CC2=O)/C=C/S(=O)C
• InChI: InChI=1S/C13H12O4S/c1-16-9-3-4-13-11(7-9)12(14)8-10(17-13)5-6-18(2)15/h3-8H,1-2H3/b6-5+
• InChI Key: OGHRWNHXJDCWDO-AATRIKPKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄S
• Molecular Weight: 264.30 g/mol
• Exact Mass: 264.04563003 g/mol
• Topological Polar Surface Area (TPSA): 71.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.6040	60.40%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.4591	45.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6389	63.89%
P-glycoprotein inhibitior	-	0.6365	63.65%
P-glycoprotein substrate	-	0.8557	85.57%
CYP3A4 substrate	-	0.5052	50.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8387	83.87%
CYP3A4 inhibition	+	0.8554	85.54%
CYP2C9 inhibition	-	0.5444	54.44%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8702	87.02%
CYP1A2 inhibition	+	0.8234	82.34%
CYP2C8 inhibition	-	0.7104	71.04%
CYP inhibitory promiscuity	+	0.6525	65.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6033	60.33%
Eye corrosion	-	0.9238	92.38%
Eye irritation	+	0.7644	76.44%
Skin irritation	-	0.7804	78.04%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5941	59.41%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8423	84.23%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6926	69.26%
Acute Oral Toxicity (c)	III	0.5577	55.77%
Estrogen receptor binding	+	0.8694	86.94%
Androgen receptor binding	+	0.8132	81.32%
Thyroid receptor binding	-	0.6411	64.11%
Glucocorticoid receptor binding	+	0.6025	60.25%
Aromatase binding	+	0.7619	76.19%
PPAR gamma	+	0.5638	56.38%
Honey bee toxicity	-	0.8024	80.24%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9739	97.39%

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	98.78%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.85%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.46%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	89.16%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.25%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.12%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.99%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	87.17%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.71%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.15%	89.00%

Plants that contains it

• Dirca palustris

Cross-Links

• PubChem: 122182004
• LOTUS: LTS0013570
• wikiData: Q105191617