6-Hydroxy-7-methoxychromen-4-one

Details

• Internal ID: b1ab4de9-c8e3-466b-8ece-43fbe5d97973
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6-hydroxy-7-methoxychromen-4-one
• SMILES (Canonical): COC1=C(C=C2C(=O)C=COC2=C1)O
• SMILES (Isomeric): COC1=C(C=C2C(=O)C=COC2=C1)O
• InChI: InChI=1S/C10H8O4/c1-13-10-5-9-6(4-8(10)12)7(11)2-3-14-9/h2-5,12H,1H3
• InChI Key: OLUTWMXDZHPAGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₄
• Molecular Weight: 192.17 g/mol
• Exact Mass: 192.04225873 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.51
• 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	+	0.9836	98.36%
Caco-2	+	0.7728	77.28%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7146	71.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.9973	99.73%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9431	94.31%
P-glycoprotein inhibitior	-	0.9366	93.66%
P-glycoprotein substrate	-	0.9364	93.64%
CYP3A4 substrate	-	0.5439	54.39%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.5835	58.35%
CYP2C9 inhibition	-	0.8319	83.19%
CYP2C19 inhibition	+	0.7001	70.01%
CYP2D6 inhibition	-	0.8533	85.33%
CYP1A2 inhibition	+	0.9798	97.98%
CYP2C8 inhibition	-	0.7098	70.98%
CYP inhibitory promiscuity	+	0.5273	52.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5441	54.41%
Eye corrosion	-	0.9412	94.12%
Eye irritation	+	0.9839	98.39%
Skin irritation	+	0.5142	51.42%
Skin corrosion	-	0.9802	98.02%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7905	79.05%
Micronuclear	+	0.8959	89.59%
Hepatotoxicity	-	0.5980	59.80%
skin sensitisation	-	0.9229	92.29%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4629	46.29%
Acute Oral Toxicity (c)	III	0.8366	83.66%
Estrogen receptor binding	-	0.6129	61.29%
Androgen receptor binding	-	0.5987	59.87%
Thyroid receptor binding	-	0.7590	75.90%
Glucocorticoid receptor binding	-	0.5564	55.64%
Aromatase binding	+	0.5622	56.22%
PPAR gamma	-	0.5564	55.64%
Honey bee toxicity	-	0.9299	92.99%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5902	59.02%
Fish aquatic toxicity	+	0.8149	81.49%

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	98.83%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.98%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.65%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.59%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.57%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.87%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.28%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.76%	94.73%
CHEMBL2535	P11166	Glucose transporter	83.07%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.94%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.74%	99.17%

Plants that contains it

• Saussurea parviflora

Cross-Links

• PubChem: 15406743
• LOTUS: LTS0057180
• wikiData: Q105194152