Dictyosporixanthone A

Details

• Internal ID: 7b1229e5-eb00-40a7-a0c4-d44d0a5488ab
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 4,8-dihydroxy-3-methyl-9-oxoxanthene-1-carboxylate
• InChI: InChI=1S/C16H12O6/c1-7-6-8(16(20)21-2)11-14(19)12-9(17)4-3-5-10(12)22-15(11)13(7)18/h3-6,17-18H,1-2H3
• InChI Key: VAWBCQRMWVYEPD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4458767

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9035	90.35%
Caco-2	+	0.6567	65.67%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7201	72.01%
OATP2B1 inhibitior	-	0.7049	70.49%
OATP1B1 inhibitior	+	0.8721	87.21%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6193	61.93%
P-glycoprotein inhibitior	-	0.6670	66.70%
P-glycoprotein substrate	-	0.8410	84.10%
CYP3A4 substrate	+	0.5425	54.25%
CYP2C9 substrate	-	0.5626	56.26%
CYP2D6 substrate	-	0.8850	88.50%
CYP3A4 inhibition	-	0.9151	91.51%
CYP2C9 inhibition	-	0.7589	75.89%
CYP2C19 inhibition	-	0.8710	87.10%
CYP2D6 inhibition	-	0.8778	87.78%
CYP1A2 inhibition	+	0.6747	67.47%
CYP2C8 inhibition	+	0.6034	60.34%
CYP inhibitory promiscuity	-	0.7614	76.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6412	64.12%
Eye corrosion	-	0.9771	97.71%
Eye irritation	+	0.6436	64.36%
Skin irritation	-	0.6982	69.82%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7976	79.76%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.6653	66.53%
skin sensitisation	-	0.9424	94.24%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6809	68.09%
Acute Oral Toxicity (c)	II	0.5187	51.87%
Estrogen receptor binding	+	0.8225	82.25%
Androgen receptor binding	+	0.7089	70.89%
Thyroid receptor binding	-	0.5508	55.08%
Glucocorticoid receptor binding	+	0.9194	91.94%
Aromatase binding	+	0.6770	67.70%
PPAR gamma	+	0.7949	79.49%
Honey bee toxicity	-	0.9587	95.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9419	94.19%

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	98.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.69%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.04%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.02%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.83%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.26%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.88%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.80%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.64%	81.11%
CHEMBL2535	P11166	Glucose transporter	87.84%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.57%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.54%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.98%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.86%	93.99%
CHEMBL4208	P20618	Proteasome component C5	82.00%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.38%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720773
• LOTUS: LTS0073443
• wikiData: Q104199175