Staudtiixanthone A

Details

• Internal ID: 770ebcbb-3e79-4876-b45f-4a6027273b6e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones
• IUPAC Name: 1,3,5,7-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
• InChI: InChI=1S/C23H24O6/c1-11(2)5-7-14-19(26)15(8-6-12(3)4)23-18(20(14)27)21(28)16-9-13(24)10-17(25)22(16)29-23/h5-6,9-10,24-27H,7-8H2,1-4H3
• InChI Key: XFOVRUSXFOUQFT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₆
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.15728848 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.79
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• CHEMBL563245

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	-	0.5599	55.99%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5811	58.11%
OATP2B1 inhibitior	+	0.5840	58.40%
OATP1B1 inhibitior	+	0.8667	86.67%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6217	62.17%
P-glycoprotein inhibitior	-	0.5180	51.80%
P-glycoprotein substrate	-	0.7762	77.62%
CYP3A4 substrate	+	0.5160	51.60%
CYP2C9 substrate	-	0.5755	57.55%
CYP2D6 substrate	-	0.8328	83.28%
CYP3A4 inhibition	-	0.7858	78.58%
CYP2C9 inhibition	+	0.8121	81.21%
CYP2C19 inhibition	+	0.8262	82.62%
CYP2D6 inhibition	-	0.6117	61.17%
CYP1A2 inhibition	+	0.8597	85.97%
CYP2C8 inhibition	-	0.6607	66.07%
CYP inhibitory promiscuity	+	0.8399	83.99%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7457	74.57%
Eye corrosion	-	0.9893	98.93%
Eye irritation	+	0.6867	68.67%
Skin irritation	-	0.7124	71.24%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	+	0.5936	59.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.4134	41.34%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6833	68.33%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6025	60.25%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	+	0.8778	87.78%
Androgen receptor binding	+	0.7455	74.55%
Thyroid receptor binding	+	0.5368	53.68%
Glucocorticoid receptor binding	+	0.8639	86.39%
Aromatase binding	+	0.6707	67.07%
PPAR gamma	+	0.9429	94.29%
Honey bee toxicity	-	0.7778	77.78%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	98.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.33%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.98%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.73%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.47%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.40%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.10%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.94%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.13%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.46%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.35%	94.00%
CHEMBL3194	P02766	Transthyretin	82.87%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	82.18%	94.75%

Plants that contains it

• Garcinia staudtii

Cross-Links

• PubChem: 44517666
• LOTUS: LTS0088836
• wikiData: Q105327141