7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromen-4-one

Details

• Internal ID: 443d45f6-c789-494d-b98a-99cd7e363f32
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 7-hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromen-4-one
• InChI: InChI=1S/C15H16O5/c1-8(16)3-11(17)5-10-6-12(18)7-14-15(10)13(19)4-9(2)20-14/h4,6-8,16,18H,3,5H2,1-2H3
• InChI Key: XOIBXQZOQRFNNG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9351	93.51%
Caco-2	+	0.6523	65.23%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6322	63.22%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9764	97.64%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8983	89.83%
P-glycoprotein inhibitior	-	0.9084	90.84%
P-glycoprotein substrate	-	0.8319	83.19%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8081	80.81%
CYP3A4 inhibition	+	0.5397	53.97%
CYP2C9 inhibition	-	0.6448	64.48%
CYP2C19 inhibition	-	0.8118	81.18%
CYP2D6 inhibition	-	0.8291	82.91%
CYP1A2 inhibition	-	0.5253	52.53%
CYP2C8 inhibition	-	0.7799	77.99%
CYP inhibitory promiscuity	-	0.8011	80.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.7456	74.56%
Skin irritation	-	0.7648	76.48%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6513	65.13%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8976	89.76%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.4804	48.04%
Acute Oral Toxicity (c)	III	0.4734	47.34%
Estrogen receptor binding	-	0.7631	76.31%
Androgen receptor binding	+	0.7171	71.71%
Thyroid receptor binding	-	0.6590	65.90%
Glucocorticoid receptor binding	+	0.7888	78.88%
Aromatase binding	-	0.5755	57.55%
PPAR gamma	+	0.7028	70.28%
Honey bee toxicity	-	0.9316	93.16%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8842	88.42%

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	96.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.74%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.19%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.24%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.90%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.89%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.73%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.62%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.85%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.67%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.24%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.50%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14524536
• LOTUS: LTS0093561
• wikiData: Q105337761