1,3,6,7-Tetrahydroxy-2-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]xanthen-9-one

Details

• Internal ID: cf311f43-9bb9-4505-bcca-0d8a7d77586e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,3,6,7-tetrahydroxy-2-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]xanthen-9-one
• InChI: InChI=1S/C19H18O11/c20-4-11-16(25)14(18(27)19(28)30-11)12-8(23)3-10-13(17(12)26)15(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,14,16,18-23,25-28H,4H2
• InChI Key: BPRSNGSQIQKJSD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₁₁
• Molecular Weight: 422.30 g/mol
• Exact Mass: 422.08491139 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.72
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4723	47.23%
Caco-2	-	0.9160	91.60%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5840	58.40%
OATP2B1 inhibitior	+	0.5901	59.01%
OATP1B1 inhibitior	+	0.8475	84.75%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8232	82.32%
P-glycoprotein inhibitior	-	0.7943	79.43%
P-glycoprotein substrate	-	0.7417	74.17%
CYP3A4 substrate	+	0.5429	54.29%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.9269	92.69%
CYP2C9 inhibition	-	0.9431	94.31%
CYP2C19 inhibition	-	0.9540	95.40%
CYP2D6 inhibition	-	0.9608	96.08%
CYP1A2 inhibition	-	0.9312	93.12%
CYP2C8 inhibition	-	0.8137	81.37%
CYP inhibitory promiscuity	-	0.8760	87.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7282	72.82%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.7719	77.19%
Skin irritation	-	0.7830	78.30%
Skin corrosion	-	0.9652	96.52%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6183	61.83%
Micronuclear	+	0.6633	66.33%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8955	89.55%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8048	80.48%
Acute Oral Toxicity (c)	IV	0.4244	42.44%
Estrogen receptor binding	+	0.6166	61.66%
Androgen receptor binding	+	0.6643	66.43%
Thyroid receptor binding	-	0.5205	52.05%
Glucocorticoid receptor binding	+	0.7293	72.93%
Aromatase binding	+	0.5177	51.77%
PPAR gamma	+	0.6079	60.79%
Honey bee toxicity	-	0.7451	74.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7991	79.91%

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	99.40%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.36%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.41%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.99%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.47%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.44%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.59%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	83.51%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.14%	90.71%

Plants that contains it

• Fridericia patellifera

Cross-Links

• PubChem: 162857908
• LOTUS: LTS0191393
• wikiData: Q104943730