Xylariolide B

Details

• Internal ID: 9974c397-2813-4be0-beb1-39f234e58e0c
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,4R,5R)-5-(1,2-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one
• InChI: InChI=1S/C11H20O5/c1-5-10(3,15)9(14)11(4)7(12)6(2)8(13)16-11/h6-7,9,12,14-15H,5H2,1-4H3/t6-,7+,9?,10?,11+/m0/s1
• InChI Key: YZLNVDIAWBBPRX-DCCRVTKTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₅
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.18
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7873	78.73%
Caco-2	-	0.7173	71.73%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5236	52.36%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9070	90.70%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9294	92.94%
P-glycoprotein inhibitior	-	0.9566	95.66%
P-glycoprotein substrate	-	0.8636	86.36%
CYP3A4 substrate	-	0.5070	50.70%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8722	87.22%
CYP3A4 inhibition	-	0.8101	81.01%
CYP2C9 inhibition	-	0.9033	90.33%
CYP2C19 inhibition	-	0.8770	87.70%
CYP2D6 inhibition	-	0.9552	95.52%
CYP1A2 inhibition	-	0.8757	87.57%
CYP2C8 inhibition	-	0.9521	95.21%
CYP inhibitory promiscuity	-	0.9609	96.09%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5929	59.29%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.9240	92.40%
Skin irritation	-	0.6493	64.93%
Skin corrosion	-	0.8623	86.23%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8339	83.39%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7274	72.74%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7599	75.99%
Acute Oral Toxicity (c)	III	0.6656	66.56%
Estrogen receptor binding	+	0.5728	57.28%
Androgen receptor binding	-	0.5848	58.48%
Thyroid receptor binding	+	0.5988	59.88%
Glucocorticoid receptor binding	-	0.6178	61.78%
Aromatase binding	-	0.7164	71.64%
PPAR gamma	-	0.7287	72.87%
Honey bee toxicity	-	0.8912	89.12%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.4897	48.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.38%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.01%	96.77%
CHEMBL2996	Q05655	Protein kinase C delta	85.66%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.58%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.71%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.88%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%

Plants that contains it

• Rhazya stricta

Cross-Links

• PubChem: 46832766
• LOTUS: LTS0214552
• wikiData: Q105101673