Monodictyxanthone

Details

• Internal ID: ba29d28b-978c-44fd-8a19-4ba908756e6b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 8-hydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid
• InChI: InChI=1S/C15H10O5/c1-7-5-8(15(18)19)12-11(6-7)20-10-4-2-3-9(16)13(10)14(12)17/h2-6,16H,1H3,(H,18,19)
• InChI Key: OXSFCDRDOGJVIY-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₅
• Molecular Weight: 270.24 g/mol
• Exact Mass: 270.05282342 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL222471
• 8-hydroxy-3-methyl-9-oxo-9H-xanthene-1-carboxylic acid
• BDBM50204916
• AKOS040734079
• 932036-47-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9602	96.02%
Caco-2	+	0.4888	48.88%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7005	70.05%
OATP2B1 inhibitior	-	0.7031	70.31%
OATP1B1 inhibitior	+	0.9161	91.61%
OATP1B3 inhibitior	+	0.9874	98.74%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7329	73.29%
P-glycoprotein inhibitior	-	0.8673	86.73%
P-glycoprotein substrate	-	0.9256	92.56%
CYP3A4 substrate	-	0.6118	61.18%
CYP2C9 substrate	+	0.6036	60.36%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.7773	77.73%
CYP2C9 inhibition	-	0.6513	65.13%
CYP2C19 inhibition	-	0.9600	96.00%
CYP2D6 inhibition	-	0.9588	95.88%
CYP1A2 inhibition	-	0.6695	66.95%
CYP2C8 inhibition	-	0.7163	71.63%
CYP inhibitory promiscuity	-	0.9087	90.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5470	54.70%
Eye corrosion	-	0.9711	97.11%
Eye irritation	+	0.7974	79.74%
Skin irritation	-	0.5354	53.54%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8634	86.34%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.7284	72.84%
skin sensitisation	-	0.9603	96.03%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5334	53.34%
Acute Oral Toxicity (c)	III	0.8111	81.11%
Estrogen receptor binding	+	0.7441	74.41%
Androgen receptor binding	+	0.7832	78.32%
Thyroid receptor binding	-	0.6466	64.66%
Glucocorticoid receptor binding	+	0.8843	88.43%
Aromatase binding	+	0.6731	67.31%
PPAR gamma	+	0.7989	79.89%
Honey bee toxicity	-	0.9773	97.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9274	92.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.20%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.98%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.70%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.43%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	91.15%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.59%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.18%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.60%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.66%	93.99%
CHEMBL3194	P02766	Transthyretin	84.33%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.01%	95.50%
CHEMBL2535	P11166	Glucose transporter	83.28%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.34%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.08%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16114921
• LOTUS: LTS0273820
• wikiData: Q104193961