Sydoxanthone B

Details

• Internal ID: ef00ae18-25ce-4932-b949-3f71cac27710
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 8-hydroxy-6-(hydroxymethyl)-2-methylsulfanyl-9-oxoxanthene-1-carboxylate
• InChI: InChI=1S/C17H14O6S/c1-22-17(21)15-12(24-2)4-3-10-14(15)16(20)13-9(19)5-8(7-18)6-11(13)23-10/h3-6,18-19H,7H2,1-2H3
• InChI Key: IHHXMZQWRDIDGK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆S
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.05110934 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8308	83.08%
Caco-2	-	0.6196	61.96%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6880	68.80%
OATP2B1 inhibitior	-	0.5720	57.20%
OATP1B1 inhibitior	+	0.8348	83.48%
OATP1B3 inhibitior	+	0.9211	92.11%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6227	62.27%
P-glycoprotein inhibitior	-	0.6881	68.81%
P-glycoprotein substrate	-	0.6615	66.15%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	-	0.5797	57.97%
CYP2D6 substrate	-	0.8583	85.83%
CYP3A4 inhibition	+	0.5346	53.46%
CYP2C9 inhibition	+	0.6814	68.14%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8223	82.23%
CYP1A2 inhibition	+	0.6170	61.70%
CYP2C8 inhibition	+	0.6061	60.61%
CYP inhibitory promiscuity	+	0.7386	73.86%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.7158	71.58%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.5567	55.67%
Skin irritation	-	0.8208	82.08%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	+	0.7636	76.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5624	56.24%
Micronuclear	+	0.7574	75.74%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	-	0.9032	90.32%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6419	64.19%
Acute Oral Toxicity (c)	III	0.4777	47.77%
Estrogen receptor binding	+	0.7703	77.03%
Androgen receptor binding	+	0.8010	80.10%
Thyroid receptor binding	-	0.5868	58.68%
Glucocorticoid receptor binding	+	0.8441	84.41%
Aromatase binding	+	0.6907	69.07%
PPAR gamma	+	0.7956	79.56%
Honey bee toxicity	-	0.8518	85.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9693	96.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.13%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.80%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.37%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.61%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.23%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.89%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.15%	96.09%
CHEMBL2535	P11166	Glucose transporter	83.98%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.80%	94.42%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.61%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.77%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102442673
• LOTUS: LTS0152982
• wikiData: Q77625089