6,7-Dimethoxy-5-methyl-4-methylsulfanylchromen-2-one

Details

• Internal ID: 2c27e0af-662d-44f7-9405-22f1db13db2b
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one
• SMILES (Canonical): CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2SC
• SMILES (Isomeric): CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2SC
• InChI: InChI=1S/C13H14O4S/c1-7-12-8(5-9(15-2)13(7)16-3)17-11(14)6-10(12)18-4/h5-6H,1-4H3
• InChI Key: QYHVVWPZKVDKMN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄S
• Molecular Weight: 266.31 g/mol
• Exact Mass: 266.06128010 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 5
• 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	+	0.9758	97.58%
Caco-2	+	0.7682	76.82%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4593	45.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	+	0.9709	97.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7238	72.38%
P-glycoprotein inhibitior	-	0.7193	71.93%
P-glycoprotein substrate	-	0.8199	81.99%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6657	66.57%
CYP2D6 substrate	-	0.8379	83.79%
CYP3A4 inhibition	+	0.5637	56.37%
CYP2C9 inhibition	-	0.8829	88.29%
CYP2C19 inhibition	-	0.5257	52.57%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	+	0.9437	94.37%
CYP2C8 inhibition	-	0.6654	66.54%
CYP inhibitory promiscuity	+	0.7524	75.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5847	58.47%
Eye corrosion	-	0.9633	96.33%
Eye irritation	+	0.8360	83.60%
Skin irritation	-	0.7897	78.97%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4624	46.24%
Micronuclear	+	0.8059	80.59%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8981	89.81%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4772	47.72%
Acute Oral Toxicity (c)	II	0.5382	53.82%
Estrogen receptor binding	+	0.7621	76.21%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	-	0.6641	66.41%
Glucocorticoid receptor binding	+	0.6900	69.00%
Aromatase binding	+	0.7645	76.45%
PPAR gamma	+	0.5976	59.76%
Honey bee toxicity	-	0.7169	71.69%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9791	97.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.58%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.23%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.84%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.68%	96.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.92%	94.03%
CHEMBL3401	O75469	Pregnane X receptor	81.60%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.73%	90.71%
CHEMBL2535	P11166	Glucose transporter	80.58%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.29%	99.17%

Plants that contains it

• Clutia abyssinica

Cross-Links

• PubChem: 14804149
• LOTUS: LTS0158708
• wikiData: Q105230159