Xylariolide D

Details

• Internal ID: 11aa81c0-f10a-4b0f-9619-71bb600b9209
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-(1-hydroxybutyl)-6-methylpyran-2-one
• SMILES (Canonical): CCCC(C1=C(OC(=O)C=C1)C)O
• SMILES (Isomeric): CCCC(C1=C(OC(=O)C=C1)C)O
• InChI: InChI=1S/C10H14O3/c1-3-4-9(11)8-5-6-10(12)13-7(8)2/h5-6,9,11H,3-4H2,1-2H3
• InChI Key: QKUSWZPEWDLILF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• Compound NP-024736
• DTXSID301037429
• AKOS040737001
• BS-1208
• 1235861-26-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.6971	69.71%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8240	82.40%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8768	87.68%
P-glycoprotein inhibitior	-	0.9707	97.07%
P-glycoprotein substrate	-	0.9287	92.87%
CYP3A4 substrate	-	0.6421	64.21%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.9336	93.36%
CYP2C9 inhibition	-	0.8759	87.59%
CYP2C19 inhibition	-	0.8126	81.26%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.8295	82.95%
CYP2C8 inhibition	-	0.9669	96.69%
CYP inhibitory promiscuity	-	0.9425	94.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8415	84.15%
Carcinogenicity (trinary)	Non-required	0.6604	66.04%
Eye corrosion	-	0.9535	95.35%
Eye irritation	+	0.5969	59.69%
Skin irritation	-	0.5696	56.96%
Skin corrosion	-	0.8183	81.83%
Ames mutagenesis	-	0.8537	85.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6168	61.68%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5283	52.83%
skin sensitisation	-	0.5338	53.38%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6487	64.87%
Acute Oral Toxicity (c)	III	0.7120	71.20%
Estrogen receptor binding	-	0.7114	71.14%
Androgen receptor binding	-	0.8209	82.09%
Thyroid receptor binding	-	0.8169	81.69%
Glucocorticoid receptor binding	-	0.6022	60.22%
Aromatase binding	-	0.8561	85.61%
PPAR gamma	-	0.8288	82.88%
Honey bee toxicity	-	0.9740	97.40%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7546	75.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.09%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.24%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.88%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.73%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.73%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.41%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.21%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46832769
• LOTUS: LTS0266455
• wikiData: Q75057790