5-(Hydroxymethyl)-4-methoxychromen-2-one

Details

• Internal ID: a9ebc0d6-3bbc-4aef-9309-ebc7174cf7b5
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 5-(hydroxymethyl)-4-methoxychromen-2-one
• InChI: InChI=1S/C11H10O4/c1-14-9-5-10(13)15-8-4-2-3-7(6-12)11(8)9/h2-5,12H,6H2,1H3
• InChI Key: QXXWNUBMVOCZMN-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: 0.70
• Atomic LogP (AlogP): 1.29
• 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	+	0.9768	97.68%
Caco-2	-	0.5559	55.59%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6523	65.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9743	97.43%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8884	88.84%
P-glycoprotein inhibitior	-	0.9210	92.10%
P-glycoprotein substrate	-	0.8720	87.20%
CYP3A4 substrate	-	0.5530	55.30%
CYP2C9 substrate	-	0.8269	82.69%
CYP2D6 substrate	-	0.8275	82.75%
CYP3A4 inhibition	-	0.6838	68.38%
CYP2C9 inhibition	-	0.6069	60.69%
CYP2C19 inhibition	-	0.5572	55.72%
CYP2D6 inhibition	-	0.9007	90.07%
CYP1A2 inhibition	+	0.7416	74.16%
CYP2C8 inhibition	-	0.8059	80.59%
CYP inhibitory promiscuity	-	0.5237	52.37%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.5874	58.74%
Eye corrosion	-	0.8867	88.67%
Eye irritation	+	0.9446	94.46%
Skin irritation	-	0.7111	71.11%
Skin corrosion	-	0.9854	98.54%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7108	71.08%
Micronuclear	+	0.7274	72.74%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9369	93.69%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6477	64.77%
Acute Oral Toxicity (c)	III	0.7542	75.42%
Estrogen receptor binding	+	0.6894	68.94%
Androgen receptor binding	+	0.6263	62.63%
Thyroid receptor binding	-	0.7409	74.09%
Glucocorticoid receptor binding	+	0.5732	57.32%
Aromatase binding	+	0.5537	55.37%
PPAR gamma	+	0.7947	79.47%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5249	52.49%
Fish aquatic toxicity	+	0.6902	69.02%

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	98.20%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.39%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.69%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.01%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.11%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.79%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.69%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	87.23%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.11%	92.62%
CHEMBL2535	P11166	Glucose transporter	85.26%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.84%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.28%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.16%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.91%	94.03%

Plants that contains it

• Ekebergia benguelensis

Cross-Links

• PubChem: 101415126
• LOTUS: LTS0144212
• wikiData: Q105229956