Huperxanthone C

Details

• Internal ID: e69fab56-7c74-451b-b327-725a34bd9e48
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 8-hydroxy-6-(hydroxymethyl)-2-methylsulfinyl-9-oxoxanthene-1-carboxylate
• InChI: InChI=1S/C17H14O7S/c1-23-17(21)15-12(25(2)22)4-3-10-14(15)16(20)13-9(19)5-8(7-18)6-11(13)24-10/h3-6,18-19H,7H2,1-2H3
• InChI Key: AYCYZLASDOHFHP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇S
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.04602395 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• Huperxanthone C
• CHEBI:192356
• methyl 8-hydroxy-6-(hydroxymethyl)-2-(methanesulfinyl)-9-oxo-9H-xanthene-1-carboxylate
• methyl 8-hydroxy-6-(hydroxymethyl)-2-(methylsulfinyl)-9-oxo-9H-xanthene-1-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9140	91.40%
Caco-2	-	0.7380	73.80%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4582	45.82%
OATP2B1 inhibitior	-	0.5703	57.03%
OATP1B1 inhibitior	+	0.8174	81.74%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5469	54.69%
P-glycoprotein inhibitior	-	0.7202	72.02%
P-glycoprotein substrate	-	0.6244	62.44%
CYP3A4 substrate	+	0.5745	57.45%
CYP2C9 substrate	+	0.5996	59.96%
CYP2D6 substrate	-	0.8715	87.15%
CYP3A4 inhibition	+	0.6548	65.48%
CYP2C9 inhibition	+	0.5274	52.74%
CYP2C19 inhibition	-	0.6496	64.96%
CYP2D6 inhibition	-	0.8684	86.84%
CYP1A2 inhibition	+	0.5638	56.38%
CYP2C8 inhibition	+	0.6122	61.22%
CYP inhibitory promiscuity	+	0.5770	57.70%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6801	68.01%
Eye corrosion	-	0.9703	97.03%
Eye irritation	-	0.7365	73.65%
Skin irritation	-	0.8076	80.76%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	+	0.7399	73.99%
Human Ether-a-go-go-Related Gene inhibition	-	0.7221	72.21%
Micronuclear	+	0.8074	80.74%
Hepatotoxicity	-	0.6823	68.23%
skin sensitisation	-	0.8799	87.99%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6246	62.46%
Acute Oral Toxicity (c)	III	0.5137	51.37%
Estrogen receptor binding	+	0.7648	76.48%
Androgen receptor binding	+	0.7074	70.74%
Thyroid receptor binding	-	0.6900	69.00%
Glucocorticoid receptor binding	+	0.8055	80.55%
Aromatase binding	+	0.6446	64.46%
PPAR gamma	+	0.6472	64.72%
Honey bee toxicity	-	0.9014	90.14%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9778	97.78%

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	96.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.06%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.40%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.29%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.09%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.45%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.28%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.28%	96.09%
CHEMBL2535	P11166	Glucose transporter	81.94%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.44%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583693
• LOTUS: LTS0032042
• wikiData: Q75065510