2,3,5,7-Tetrahydroxyxanthen-9-one

Details

• Internal ID: df64df54-9418-4d45-865b-c2d6f3c81da4
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 2,3,5,7-tetrahydroxyxanthen-9-one
• SMILES (Canonical): C1=C(C=C(C2=C1C(=O)C3=CC(=C(C=C3O2)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C2=C1C(=O)C3=CC(=C(C=C3O2)O)O)O)O
• InChI: InChI=1S/C13H8O6/c14-5-1-7-12(18)6-3-8(15)9(16)4-11(6)19-13(7)10(17)2-5/h1-4,14-17H
• InChI Key: FVFAEVLFYUKEPT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈O₆
• Molecular Weight: 260.20 g/mol
• Exact Mass: 260.03208797 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8801	88.01%
Caco-2	-	0.7230	72.30%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5038	50.38%
OATP2B1 inhibitior	-	0.6552	65.52%
OATP1B1 inhibitior	+	0.9462	94.62%
OATP1B3 inhibitior	+	0.9724	97.24%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9148	91.48%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.9400	94.00%
CYP3A4 substrate	-	0.5960	59.60%
CYP2C9 substrate	-	0.8303	83.03%
CYP2D6 substrate	-	0.8155	81.55%
CYP3A4 inhibition	+	0.5935	59.35%
CYP2C9 inhibition	-	0.8726	87.26%
CYP2C19 inhibition	-	0.9336	93.36%
CYP2D6 inhibition	-	0.8969	89.69%
CYP1A2 inhibition	+	0.9535	95.35%
CYP2C8 inhibition	-	0.7905	79.05%
CYP inhibitory promiscuity	-	0.5700	57.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6628	66.28%
Eye corrosion	-	0.9865	98.65%
Eye irritation	+	0.9754	97.54%
Skin irritation	+	0.6459	64.59%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8630	86.30%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.5980	59.80%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6176	61.76%
Acute Oral Toxicity (c)	II	0.5356	53.56%
Estrogen receptor binding	+	0.7144	71.44%
Androgen receptor binding	+	0.7417	74.17%
Thyroid receptor binding	+	0.5632	56.32%
Glucocorticoid receptor binding	+	0.8987	89.87%
Aromatase binding	+	0.7988	79.88%
PPAR gamma	+	0.8050	80.50%
Honey bee toxicity	-	0.7360	73.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8868	88.68%

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	98.61%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.36%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.61%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.88%	99.23%
CHEMBL3194	P02766	Transthyretin	88.60%	90.71%
CHEMBL2581	P07339	Cathepsin D	86.97%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.88%	94.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.92%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.80%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.73%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.19%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.99%	99.15%

Plants that contains it

• Garcinia mangostana
• Garcinia multiflora

Cross-Links

• PubChem: 162847405
• LOTUS: LTS0064122
• wikiData: Q105002351