Xialenone D

Details

• Internal ID: 289410a3-a3df-4ee2-b1e2-6e632532afe0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3aS,6aR)-3a,5-dihydroxy-6-prop-2-enyl-3,6a-dihydro-2H-pentalene-1,4-dione
• InChI: InChI=1S/C11H12O4/c1-2-3-6-8-7(12)4-5-11(8,15)10(14)9(6)13/h2,8,13,15H,1,3-5H2/t8-,11-/m0/s1
• InChI Key: GTPAIRPVSKCYST-KWQFWETISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.67
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9136	91.36%
Caco-2	-	0.8539	85.39%
Blood Brain Barrier	+	0.5277	52.77%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6331	63.31%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.9289	92.89%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7499	74.99%
BSEP inhibitior	-	0.9419	94.19%
P-glycoprotein inhibitior	-	0.9821	98.21%
P-glycoprotein substrate	-	0.9248	92.48%
CYP3A4 substrate	-	0.5135	51.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.9122	91.22%
CYP2C9 inhibition	-	0.8597	85.97%
CYP2C19 inhibition	-	0.8990	89.90%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.8860	88.60%
CYP2C8 inhibition	-	0.9244	92.44%
CYP inhibitory promiscuity	-	0.9503	95.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6164	61.64%
Eye corrosion	-	0.9730	97.30%
Eye irritation	+	0.8067	80.67%
Skin irritation	-	0.5870	58.70%
Skin corrosion	-	0.8982	89.82%
Ames mutagenesis	-	0.6528	65.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.7073	70.73%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5361	53.61%
skin sensitisation	-	0.7124	71.24%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5334	53.34%
Acute Oral Toxicity (c)	III	0.4860	48.60%
Estrogen receptor binding	-	0.7982	79.82%
Androgen receptor binding	-	0.5710	57.10%
Thyroid receptor binding	-	0.6142	61.42%
Glucocorticoid receptor binding	-	0.6321	63.21%
Aromatase binding	-	0.6640	66.40%
PPAR gamma	+	0.5545	55.45%
Honey bee toxicity	-	0.7585	75.85%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7685	76.85%

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	97.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.19%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.43%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	84.95%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.71%	96.09%
CHEMBL233	P35372	Mu opioid receptor	83.99%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.30%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	81.95%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10679863
• LOTUS: LTS0014182
• wikiData: Q77506103