Xialenone E

Details

• Internal ID: d12940d5-cdb3-46b3-8361-83aa0b8b1f0a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3aR,6aR)-5,6a-dihydroxy-6-prop-2-enyl-3,3a-dihydro-2H-pentalene-1,4-dione
• InChI: InChI=1S/C11H12O4/c1-2-3-6-9(13)10(14)7-4-5-8(12)11(6,7)15/h2,7,13,15H,1,3-5H2/t7-,11-/m0/s1
• InChI Key: FIQPIEYTJUGXHH-CPCISQLKSA-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	+	0.8982	89.82%
Caco-2	-	0.8820	88.20%
Blood Brain Barrier	+	0.5277	52.77%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7072	70.72%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9281	92.81%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7499	74.99%
BSEP inhibitior	-	0.9334	93.34%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.9250	92.50%
CYP3A4 substrate	-	0.5321	53.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.9147	91.47%
CYP2C9 inhibition	-	0.8376	83.76%
CYP2C19 inhibition	-	0.9131	91.31%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	-	0.8417	84.17%
CYP2C8 inhibition	-	0.8860	88.60%
CYP inhibitory promiscuity	-	0.9321	93.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.6071	60.71%
Eye corrosion	-	0.9689	96.89%
Eye irritation	+	0.8769	87.69%
Skin irritation	-	0.5884	58.84%
Skin corrosion	-	0.9017	90.17%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7451	74.51%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6429	64.29%
skin sensitisation	-	0.7029	70.29%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5851	58.51%
Acute Oral Toxicity (c)	III	0.4831	48.31%
Estrogen receptor binding	-	0.8096	80.96%
Androgen receptor binding	-	0.6416	64.16%
Thyroid receptor binding	-	0.5699	56.99%
Glucocorticoid receptor binding	-	0.6214	62.14%
Aromatase binding	-	0.6641	66.41%
PPAR gamma	+	0.6627	66.27%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8316	83.16%

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	96.52%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.81%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.61%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	83.72%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.06%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	81.63%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.58%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.04%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15434205
• LOTUS: LTS0266614
• wikiData: Q77371917