Staudtiixanthone D

Details

• Internal ID: ea733f86-4d9d-4f46-9270-b627bad43903
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: 11-hydroxy-21-methoxy-7,7,18,18-tetramethyl-2,8,19-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4(9),10,14,20-hexaen-13-one
• InChI: InChI=1S/C24H26O6/c1-23(2)8-6-12-15(29-23)10-14(25)19-20(26)18-13-7-9-24(3,4)30-21(13)17(27-5)11-16(18)28-22(12)19/h10-11,25H,6-9H2,1-5H3
• InChI Key: AIKPPNPGDULNGJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₆
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.17293854 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.87
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL549996

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	+	0.6470	64.70%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7597	75.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9338	93.38%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6628	66.28%
P-glycoprotein inhibitior	+	0.5783	57.83%
P-glycoprotein substrate	-	0.7238	72.38%
CYP3A4 substrate	+	0.6437	64.37%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8089	80.89%
CYP3A4 inhibition	-	0.7741	77.41%
CYP2C9 inhibition	-	0.9231	92.31%
CYP2C19 inhibition	-	0.7978	79.78%
CYP2D6 inhibition	-	0.7697	76.97%
CYP1A2 inhibition	+	0.5372	53.72%
CYP2C8 inhibition	+	0.4516	45.16%
CYP inhibitory promiscuity	-	0.9223	92.23%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6216	62.16%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.5871	58.71%
Skin irritation	-	0.7598	75.98%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6487	64.87%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6163	61.63%
skin sensitisation	-	0.8412	84.12%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7193	71.93%
Acute Oral Toxicity (c)	III	0.7760	77.60%
Estrogen receptor binding	+	0.7569	75.69%
Androgen receptor binding	+	0.7002	70.02%
Thyroid receptor binding	+	0.5973	59.73%
Glucocorticoid receptor binding	+	0.8630	86.30%
Aromatase binding	+	0.7542	75.42%
PPAR gamma	+	0.8124	81.24%
Honey bee toxicity	-	0.7484	74.84%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.8204	82.04%

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	99.70%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.15%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.43%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.39%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.01%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.49%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.77%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.90%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.19%	93.99%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.89%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	86.96%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.90%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.50%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.29%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.84%	85.14%

Plants that contains it

• Garcinia staudtii

Cross-Links

• PubChem: 44517673
• LOTUS: LTS0195893
• wikiData: Q104912836