7-Hydroxy-5-methoxy-2-methyl-4H-1-benzopyran-4-one

Details

• Internal ID: 98e75c16-bbba-423a-b5ff-761b89223021
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 7-hydroxy-5-methoxy-2-methylchromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=C(O1)C=C(C=C2OC)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(O1)C=C(C=C2OC)O
• InChI: InChI=1S/C11H10O4/c1-6-3-8(13)11-9(14-2)4-7(12)5-10(11)15-6/h3-5,12H,1-2H3
• InChI Key: CEYBVHFSZZQISA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.82
• 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	+	0.9863	98.63%
Caco-2	+	0.7200	72.00%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6643	66.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9919	99.19%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9388	93.88%
P-glycoprotein inhibitior	-	0.8753	87.53%
P-glycoprotein substrate	-	0.9190	91.90%
CYP3A4 substrate	-	0.5250	52.50%
CYP2C9 substrate	-	0.8348	83.48%
CYP2D6 substrate	-	0.8294	82.94%
CYP3A4 inhibition	+	0.7490	74.90%
CYP2C9 inhibition	-	0.6896	68.96%
CYP2C19 inhibition	+	0.6395	63.95%
CYP2D6 inhibition	-	0.8023	80.23%
CYP1A2 inhibition	+	0.9523	95.23%
CYP2C8 inhibition	-	0.7278	72.78%
CYP inhibitory promiscuity	-	0.5470	54.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.5837	58.37%
Eye corrosion	-	0.9285	92.85%
Eye irritation	+	0.9686	96.86%
Skin irritation	-	0.6395	63.95%
Skin corrosion	-	0.9900	99.00%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6448	64.48%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9535	95.35%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5763	57.63%
Acute Oral Toxicity (c)	III	0.7746	77.46%
Estrogen receptor binding	+	0.6336	63.36%
Androgen receptor binding	+	0.6509	65.09%
Thyroid receptor binding	-	0.5991	59.91%
Glucocorticoid receptor binding	+	0.6484	64.84%
Aromatase binding	+	0.6526	65.26%
PPAR gamma	+	0.5329	53.29%
Honey bee toxicity	-	0.9042	90.42%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7522	75.22%

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	94.26%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.03%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.37%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.32%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.92%	89.00%
CHEMBL3194	P02766	Transthyretin	85.55%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.95%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.80%	98.95%
CHEMBL2535	P11166	Glucose transporter	82.91%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.27%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.42%	99.23%

Plants that contains it

• Pancratium maritimum

Cross-Links

• PubChem: 11252728
• LOTUS: LTS0225067
• wikiData: Q104956203