7,8-Dimethoxy-2,2-dimethylchromen-6-ol

Details

• Internal ID: 55fcbe9f-c443-43ce-9c4a-360cc86908a0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 7,8-dimethoxy-2,2-dimethylchromen-6-ol
• SMILES (Canonical): CC1(C=CC2=CC(=C(C(=C2O1)OC)OC)O)C
• SMILES (Isomeric): CC1(C=CC2=CC(=C(C(=C2O1)OC)OC)O)C
• InChI: InChI=1S/C13H16O4/c1-13(2)6-5-8-7-9(14)11(15-3)12(16-4)10(8)17-13/h5-7,14H,1-4H3
• InChI Key: QQBPQQBBGKYMIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.10485899 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.59
• 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	+	0.9827	98.27%
Caco-2	+	0.8262	82.62%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6038	60.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9884	98.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5383	53.83%
P-glycoprotein inhibitior	-	0.9459	94.59%
P-glycoprotein substrate	-	0.8984	89.84%
CYP3A4 substrate	-	0.5125	51.25%
CYP2C9 substrate	+	0.6124	61.24%
CYP2D6 substrate	-	0.6593	65.93%
CYP3A4 inhibition	+	0.6406	64.06%
CYP2C9 inhibition	-	0.8567	85.67%
CYP2C19 inhibition	+	0.7208	72.08%
CYP2D6 inhibition	-	0.7070	70.70%
CYP1A2 inhibition	+	0.7735	77.35%
CYP2C8 inhibition	-	0.6464	64.64%
CYP inhibitory promiscuity	+	0.6215	62.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4996	49.96%
Eye corrosion	-	0.9741	97.41%
Eye irritation	+	0.9159	91.59%
Skin irritation	-	0.7087	70.87%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5159	51.59%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6112	61.12%
skin sensitisation	-	0.7815	78.15%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6686	66.86%
Acute Oral Toxicity (c)	III	0.5120	51.20%
Estrogen receptor binding	+	0.8238	82.38%
Androgen receptor binding	-	0.7165	71.65%
Thyroid receptor binding	+	0.5838	58.38%
Glucocorticoid receptor binding	-	0.6084	60.84%
Aromatase binding	-	0.5062	50.62%
PPAR gamma	+	0.6301	63.01%
Honey bee toxicity	-	0.9214	92.14%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8840	88.40%

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	99.24%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.11%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.91%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.94%	96.09%
CHEMBL4208	P20618	Proteasome component C5	87.78%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.58%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.74%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	82.93%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.20%	99.15%

Plants that contains it

• Ageratina riparia

Cross-Links

• PubChem: 86146315
• LOTUS: LTS0207555
• wikiData: Q105225726