2,2-Dihydroxy-6-methoxychromene

Details

• Internal ID: 2828a352-dae9-41e8-b6d4-2f8e3e78fb78
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 6-methoxychromene-2,2-diol
• InChI: InChI=1S/C10H10O4/c1-13-8-2-3-9-7(6-8)4-5-10(11,12)14-9/h2-6,11-12H,1H3
• InChI Key: UMHYKDRIZFCRLF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9647	96.47%
Caco-2	+	0.8238	82.38%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6997	69.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8802	88.02%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	-	0.9094	90.94%
CYP3A4 substrate	-	0.5176	51.76%
CYP2C9 substrate	+	0.6285	62.85%
CYP2D6 substrate	+	0.3965	39.65%
CYP3A4 inhibition	-	0.6237	62.37%
CYP2C9 inhibition	+	0.5530	55.30%
CYP2C19 inhibition	+	0.6625	66.25%
CYP2D6 inhibition	-	0.8204	82.04%
CYP1A2 inhibition	+	0.5968	59.68%
CYP2C8 inhibition	-	0.8111	81.11%
CYP inhibitory promiscuity	+	0.5325	53.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9223	92.23%
Carcinogenicity (trinary)	Non-required	0.4637	46.37%
Eye corrosion	-	0.9671	96.71%
Eye irritation	+	0.9846	98.46%
Skin irritation	-	0.6667	66.67%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7023	70.23%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.7051	70.51%
skin sensitisation	-	0.8399	83.99%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4754	47.54%
Acute Oral Toxicity (c)	III	0.6176	61.76%
Estrogen receptor binding	+	0.5859	58.59%
Androgen receptor binding	+	0.5333	53.33%
Thyroid receptor binding	-	0.6039	60.39%
Glucocorticoid receptor binding	-	0.6934	69.34%
Aromatase binding	-	0.7973	79.73%
PPAR gamma	-	0.5244	52.44%
Honey bee toxicity	-	0.9516	95.16%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8917	89.17%

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	98.26%	91.11%
CHEMBL4208	P20618	Proteasome component C5	95.67%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.91%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.66%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.31%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.61%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.52%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	83.95%	93.31%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.94%	90.24%
CHEMBL2581	P07339	Cathepsin D	81.26%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.78%	91.07%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 101681784
• LOTUS: LTS0121113
• wikiData: Q105275562