Xialenone C

Details

• Internal ID: 8caa99d1-14eb-4a1c-b4b9-25f59e8e5330
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3aR,4S,6aS)-2,3a,4,6a-tetrahydroxy-3-prop-2-enyl-5,6-dihydro-4H-pentalen-1-one
• InChI: InChI=1S/C11H14O5/c1-2-3-6-8(13)9(14)10(15)5-4-7(12)11(6,10)16/h2,7,12-13,15-16H,1,3-5H2/t7-,10+,11+/m0/s1
• InChI Key: MXPZYUJYDKXFAJ-WHGOUJPWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -0.43
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9107	91.07%
Caco-2	-	0.8872	88.72%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5873	58.73%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9238	92.38%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7657	76.57%
BSEP inhibitior	-	0.9436	94.36%
P-glycoprotein inhibitior	-	0.9795	97.95%
P-glycoprotein substrate	-	0.9028	90.28%
CYP3A4 substrate	+	0.5220	52.20%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	-	0.9025	90.25%
CYP2C9 inhibition	-	0.8605	86.05%
CYP2C19 inhibition	-	0.8448	84.48%
CYP2D6 inhibition	-	0.9145	91.45%
CYP1A2 inhibition	-	0.8389	83.89%
CYP2C8 inhibition	-	0.8622	86.22%
CYP inhibitory promiscuity	-	0.9495	94.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6002	60.02%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.7013	70.13%
Skin irritation	-	0.6005	60.05%
Skin corrosion	-	0.9011	90.11%
Ames mutagenesis	-	0.7264	72.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6994	69.94%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6057	60.57%
skin sensitisation	-	0.6794	67.94%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5607	56.07%
Acute Oral Toxicity (c)	III	0.4880	48.80%
Estrogen receptor binding	-	0.7619	76.19%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.4950	49.50%
Glucocorticoid receptor binding	-	0.6942	69.42%
Aromatase binding	-	0.6186	61.86%
PPAR gamma	+	0.5856	58.56%
Honey bee toxicity	-	0.8188	81.88%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7266	72.66%

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	95.93%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.78%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.38%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.36%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.08%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.78%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.00%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.81%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10585319
• LOTUS: LTS0172873
• wikiData: Q104664587