(5-Hydroxy-10-methoxy-4-oxo-2-propylbenzo[h]chromen-8-yl) hydrogen sulfate

Details

• Internal ID: c69fe513-0ca5-410c-8e82-a5648b44a2d9
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (5-hydroxy-10-methoxy-4-oxo-2-propylbenzo[h]chromen-8-yl) hydrogen sulfate
• InChI: InChI=1S/C17H16O8S/c1-3-4-10-7-13(19)16-12(18)6-9-5-11(25-26(20,21)22)8-14(23-2)15(9)17(16)24-10/h5-8,18H,3-4H2,1-2H3,(H,20,21,22)
• InChI Key: QTZGUIPEXYUZMN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₈S
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.05658864 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9113	91.13%
Caco-2	-	0.5183	51.83%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Plasma membrane	0.4638	46.38%
OATP2B1 inhibitior	-	0.7095	70.95%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4667	46.67%
P-glycoprotein inhibitior	-	0.6050	60.50%
P-glycoprotein substrate	-	0.6004	60.04%
CYP3A4 substrate	+	0.5706	57.06%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8346	83.46%
CYP3A4 inhibition	-	0.8257	82.57%
CYP2C9 inhibition	-	0.7772	77.72%
CYP2C19 inhibition	-	0.7561	75.61%
CYP2D6 inhibition	-	0.8613	86.13%
CYP1A2 inhibition	-	0.6593	65.93%
CYP2C8 inhibition	+	0.4526	45.26%
CYP inhibitory promiscuity	-	0.6604	66.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5765	57.65%
Carcinogenicity (trinary)	Non-required	0.6197	61.97%
Eye corrosion	-	0.9303	93.03%
Eye irritation	-	0.6829	68.29%
Skin irritation	-	0.7729	77.29%
Skin corrosion	-	0.8702	87.02%
Ames mutagenesis	+	0.5082	50.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.4246	42.46%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8156	81.56%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5563	55.63%
Acute Oral Toxicity (c)	III	0.6260	62.60%
Estrogen receptor binding	+	0.8342	83.42%
Androgen receptor binding	+	0.7047	70.47%
Thyroid receptor binding	-	0.5420	54.20%
Glucocorticoid receptor binding	+	0.8212	82.12%
Aromatase binding	+	0.7044	70.44%
PPAR gamma	+	0.7538	75.38%
Honey bee toxicity	-	0.8300	83.00%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9539	95.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.59%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.77%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.41%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.70%	93.99%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.55%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.46%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	88.28%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.83%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.78%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.09%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.91%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.50%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.44%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.30%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101293591
• LOTUS: LTS0060466
• wikiData: Q105228005