7-Hydroxy-6-methoxy-4,5-dimethylchromene-2-thione

Details

• Internal ID: df587e1e-d55c-4926-ae5a-2b463f7b1a85
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 7-hydroxy-6-methoxy-4,5-dimethylchromene-2-thione
• SMILES (Canonical): CC1=CC(=S)OC2=C1C(=C(C(=C2)O)OC)C
• SMILES (Isomeric): CC1=CC(=S)OC2=C1C(=C(C(=C2)O)OC)C
• InChI: InChI=1S/C12H12O3S/c1-6-4-10(16)15-9-5-8(13)12(14-3)7(2)11(6)9/h4-5,13H,1-3H3
• InChI Key: KLOZCDLKLHZIBJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃S
• Molecular Weight: 236.29 g/mol
• Exact Mass: 236.05071541 g/mol
• Topological Polar Surface Area (TPSA): 70.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.5088	50.88%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5100	51.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9357	93.57%
OATP1B3 inhibitior	+	0.9750	97.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7417	74.17%
P-glycoprotein inhibitior	-	0.8615	86.15%
P-glycoprotein substrate	-	0.9256	92.56%
CYP3A4 substrate	-	0.5554	55.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8262	82.62%
CYP3A4 inhibition	-	0.6135	61.35%
CYP2C9 inhibition	-	0.8502	85.02%
CYP2C19 inhibition	+	0.5467	54.67%
CYP2D6 inhibition	-	0.8717	87.17%
CYP1A2 inhibition	+	0.8576	85.76%
CYP2C8 inhibition	+	0.4494	44.94%
CYP inhibitory promiscuity	+	0.7169	71.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5892	58.92%
Eye corrosion	-	0.9725	97.25%
Eye irritation	+	0.7868	78.68%
Skin irritation	-	0.7128	71.28%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6096	60.96%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8323	83.23%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.9154	91.54%
Acute Oral Toxicity (c)	III	0.6049	60.49%
Estrogen receptor binding	+	0.6116	61.16%
Androgen receptor binding	-	0.5965	59.65%
Thyroid receptor binding	-	0.6819	68.19%
Glucocorticoid receptor binding	+	0.5619	56.19%
Aromatase binding	-	0.6006	60.06%
PPAR gamma	+	0.6251	62.51%
Honey bee toxicity	-	0.9310	93.10%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9060	90.60%

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	97.46%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.09%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.02%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.66%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.23%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.83%	94.45%
CHEMBL3194	P02766	Transthyretin	82.67%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.45%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.17%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.04%	99.17%
CHEMBL4208	P20618	Proteasome component C5	80.29%	90.00%

Plants that contains it

• Clutia abyssinica

Cross-Links

• PubChem: 163192718
• LOTUS: LTS0187513
• wikiData: Q105142731