Xialenone B

Details

• Internal ID: 671ddefe-c0df-495e-aa0f-7547ae08d80e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3aS,4S,6aS)-2,4,6a-trihydroxy-3-prop-2-enyl-3a,4,5,6-tetrahydropentalen-1-one
• InChI: InChI=1S/C11H14O4/c1-2-3-6-8-7(12)4-5-11(8,15)10(14)9(6)13/h2,7-8,12-13,15H,1,3-5H2/t7-,8-,11-/m0/s1
• InChI Key: OUKOEFACJNTSQE-LAEOZQHASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.46
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9460	94.60%
Caco-2	-	0.9006	90.06%
Blood Brain Barrier	-	0.5223	52.23%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5841	58.41%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7478	74.78%
BSEP inhibitior	-	0.9375	93.75%
P-glycoprotein inhibitior	-	0.9795	97.95%
P-glycoprotein substrate	-	0.8560	85.60%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.9046	90.46%
CYP2C9 inhibition	-	0.8556	85.56%
CYP2C19 inhibition	-	0.8584	85.84%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	-	0.8501	85.01%
CYP2C8 inhibition	-	0.9326	93.26%
CYP inhibitory promiscuity	-	0.9142	91.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5965	59.65%
Eye corrosion	-	0.9754	97.54%
Eye irritation	-	0.6274	62.74%
Skin irritation	-	0.5924	59.24%
Skin corrosion	-	0.9027	90.27%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6931	69.31%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5759	57.59%
skin sensitisation	-	0.6695	66.95%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5778	57.78%
Acute Oral Toxicity (c)	III	0.5128	51.28%
Estrogen receptor binding	-	0.8322	83.22%
Androgen receptor binding	-	0.5226	52.26%
Thyroid receptor binding	-	0.5446	54.46%
Glucocorticoid receptor binding	-	0.7052	70.52%
Aromatase binding	-	0.7031	70.31%
PPAR gamma	-	0.5165	51.65%
Honey bee toxicity	-	0.7949	79.49%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6923	69.23%

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	98.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.40%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.27%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.89%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.39%	96.12%
CHEMBL233	P35372	Mu opioid receptor	85.92%	97.93%
CHEMBL1902	P62942	FK506-binding protein 1A	85.82%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.78%	94.45%
CHEMBL4530	P00488	Coagulation factor XIII	85.57%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.13%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.70%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.93%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.23%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10488647
• LOTUS: LTS0020881
• wikiData: Q77571935