Xylarinol C

Details

• Internal ID: 05a67f6b-d66a-4276-9a09-c406efceedb9
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 9-hydroxy-6-(3-methylbut-2-enyl)-1H-2-benzoxepin-3-one
• InChI: InChI=1S/C15H16O3/c1-10(2)3-4-11-5-7-14(16)13-9-18-15(17)8-6-12(11)13/h3,5-8,16H,4,9H2,1-2H3
• InChI Key: IYXDBCJKVRFOBV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 9-hydroxy-6-(3-methylbut-2-enyl)-1H-2-benzoxepin-3-one
• RefChem:195444
• CHEBI:225386

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7738	77.38%
Blood Brain Barrier	+	0.6678	66.78%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8145	81.45%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9480	94.80%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5765	57.65%
P-glycoprotein inhibitior	-	0.8924	89.24%
P-glycoprotein substrate	-	0.8532	85.32%
CYP3A4 substrate	-	0.5473	54.73%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8493	84.93%
CYP3A4 inhibition	-	0.8694	86.94%
CYP2C9 inhibition	-	0.5540	55.40%
CYP2C19 inhibition	+	0.6733	67.33%
CYP2D6 inhibition	-	0.7476	74.76%
CYP1A2 inhibition	+	0.7661	76.61%
CYP2C8 inhibition	-	0.9505	95.05%
CYP inhibitory promiscuity	-	0.6408	64.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8731	87.31%
Carcinogenicity (trinary)	Non-required	0.7227	72.27%
Eye corrosion	-	0.9583	95.83%
Eye irritation	+	0.9333	93.33%
Skin irritation	-	0.6612	66.12%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5429	54.29%
Micronuclear	-	0.6826	68.26%
Hepatotoxicity	+	0.7158	71.58%
skin sensitisation	+	0.4859	48.59%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5894	58.94%
Acute Oral Toxicity (c)	III	0.4928	49.28%
Estrogen receptor binding	+	0.8542	85.42%
Androgen receptor binding	+	0.6983	69.83%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7029	70.29%
Aromatase binding	+	0.6729	67.29%
PPAR gamma	-	0.5148	51.48%
Honey bee toxicity	-	0.9157	91.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9915	99.15%

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	98.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	92.74%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.82%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.37%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	88.98%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.50%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.28%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.34%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.30%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589360
• LOTUS: LTS0103595
• wikiData: Q104169267