3-Hydroxy-6-methoxychromen-4-one

Details

• Internal ID: c0a41e04-9c2d-4ebb-bdc4-c2c7ef9afd69
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 3-hydroxy-6-methoxychromen-4-one
• SMILES (Canonical): COC1=CC2=C(C=C1)OC=C(C2=O)O
• SMILES (Isomeric): COC1=CC2=C(C=C1)OC=C(C2=O)O
• InChI: InChI=1S/C10H8O4/c1-13-6-2-3-9-7(4-6)10(12)8(11)5-14-9/h2-5,11H,1H3
• InChI Key: UVQXIFMKOUCINI-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	+	0.8269	82.69%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7146	71.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9587	95.87%
OATP1B3 inhibitior	+	0.9973	99.73%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9276	92.76%
P-glycoprotein inhibitior	-	0.9143	91.43%
P-glycoprotein substrate	-	0.9568	95.68%
CYP3A4 substrate	-	0.5582	55.82%
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	-	0.8631	86.31%
CYP inhibitory promiscuity	+	0.5273	52.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5441	54.41%
Eye corrosion	-	0.9412	94.12%
Eye irritation	+	0.9656	96.56%
Skin irritation	+	0.5142	51.42%
Skin corrosion	-	0.9802	98.02%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6641	66.41%
Micronuclear	+	0.8959	89.59%
Hepatotoxicity	-	0.5653	56.53%
skin sensitisation	-	0.9229	92.29%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6477	64.77%
Acute Oral Toxicity (c)	III	0.8366	83.66%
Estrogen receptor binding	-	0.5482	54.82%
Androgen receptor binding	+	0.7145	71.45%
Thyroid receptor binding	-	0.5473	54.73%
Glucocorticoid receptor binding	-	0.6937	69.37%
Aromatase binding	+	0.6847	68.47%
PPAR gamma	-	0.5229	52.29%
Honey bee toxicity	-	0.9136	91.36%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
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	99.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.84%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.77%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.16%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.42%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.19%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.16%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.93%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.74%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.62%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.02%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.08%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.04%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.23%	90.00%

Plants that contains it

• Sphagneticola trilobata

Cross-Links

• PubChem: 54374680
• LOTUS: LTS0254369
• wikiData: Q105280053