Senkyunolide K

Details

• Internal ID: 67fb53c7-9880-4673-b30c-7adb848a1c83
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: 3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one
• SMILES (Canonical): CCCCC1C2=C(C=CCC2O)C(=O)O1
• SMILES (Isomeric): CCCCC1C2=C(C=CCC2O)C(=O)O1
• InChI: InChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3
• InChI Key: BPZGLXVGANTPTC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8658	86.58%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.4430	44.30%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9169	91.69%
P-glycoprotein inhibitior	-	0.9707	97.07%
P-glycoprotein substrate	-	0.7884	78.84%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.6798	67.98%
CYP2C9 inhibition	-	0.8843	88.43%
CYP2C19 inhibition	-	0.7206	72.06%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.6571	65.71%
CYP2C8 inhibition	-	0.9077	90.77%
CYP inhibitory promiscuity	-	0.7752	77.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5515	55.15%
Eye corrosion	-	0.9305	93.05%
Eye irritation	-	0.7073	70.73%
Skin irritation	+	0.5321	53.21%
Skin corrosion	-	0.8694	86.94%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7273	72.73%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	-	0.6356	63.56%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.7386	73.86%
Acute Oral Toxicity (c)	III	0.5134	51.34%
Estrogen receptor binding	-	0.6425	64.25%
Androgen receptor binding	-	0.5936	59.36%
Thyroid receptor binding	-	0.5746	57.46%
Glucocorticoid receptor binding	-	0.6673	66.73%
Aromatase binding	-	0.9335	93.35%
PPAR gamma	+	0.6189	61.89%
Honey bee toxicity	-	0.9848	98.48%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9179	91.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.64%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.07%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.39%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.45%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.60%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.07%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.06%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.67%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	81.36%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.68%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.62%	97.25%

Plants that contains it

• Angelica sinensis
• Conioselinum anthriscoides

Cross-Links

• PubChem: 5321252
• NPASS: NPC212371
• LOTUS: LTS0148385
• wikiData: Q104252493