5-Hydroxy-7-methoxy-8-(4-methoxy-5-oxooxolan-2-yl)-2-methylchromen-4-one

Details

• Internal ID: bd2d6fdb-c1e4-4928-ba56-742efd02b2fe
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-hydroxy-7-methoxy-8-(4-methoxy-5-oxooxolan-2-yl)-2-methylchromen-4-one
• InChI: InChI=1S/C16H16O7/c1-7-4-8(17)13-9(18)5-10(20-2)14(15(13)22-7)11-6-12(21-3)16(19)23-11/h4-5,11-12,18H,6H2,1-3H3
• InChI Key: DHBFFEWSTQJNAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₇
• Molecular Weight: 320.29 g/mol
• Exact Mass: 320.08960285 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.7381	73.81%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7563	75.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.8371	83.71%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7153	71.53%
P-glycoprotein inhibitior	-	0.6247	62.47%
P-glycoprotein substrate	-	0.6098	60.98%
CYP3A4 substrate	+	0.5908	59.08%
CYP2C9 substrate	+	0.6615	66.15%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.8367	83.67%
CYP2C9 inhibition	-	0.8750	87.50%
CYP2C19 inhibition	-	0.8725	87.25%
CYP2D6 inhibition	-	0.8957	89.57%
CYP1A2 inhibition	-	0.7875	78.75%
CYP2C8 inhibition	-	0.6891	68.91%
CYP inhibitory promiscuity	-	0.7861	78.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4449	44.49%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.7252	72.52%
Skin irritation	-	0.7954	79.54%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	+	0.5936	59.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5056	50.56%
Micronuclear	+	0.6359	63.59%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8904	89.04%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6015	60.15%
Acute Oral Toxicity (c)	III	0.4161	41.61%
Estrogen receptor binding	+	0.6341	63.41%
Androgen receptor binding	+	0.7725	77.25%
Thyroid receptor binding	-	0.6084	60.84%
Glucocorticoid receptor binding	-	0.5285	52.85%
Aromatase binding	-	0.6707	67.07%
PPAR gamma	+	0.6858	68.58%
Honey bee toxicity	-	0.7791	77.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9550	95.50%

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	96.13%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.75%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.47%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.14%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.93%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.84%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.61%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.49%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.76%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.01%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.81%	93.99%
CHEMBL340	P08684	Cytochrome P450 3A4	82.33%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.66%	97.09%
CHEMBL3194	P02766	Transthyretin	80.59%	90.71%
CHEMBL2535	P11166	Glucose transporter	80.34%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162854832
• LOTUS: LTS0090760
• wikiData: Q103818386