Senkyunolide G

Details

• Internal ID: 232389af-296c-4e5a-be33-f6c07615a1bd
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: 3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
• SMILES (Canonical): CCCCC1(C2=C(C=CCC2)C(=O)O1)O
• SMILES (Isomeric): CCCCC1(C2=C(C=CCC2)C(=O)O1)O
• InChI: InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3
• InChI Key: JGIFAEPLZJPSHA-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: 1.90
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 94530-85-5
• 3-Butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
• 3-Butyl-3-hydroxy-4,5-dihydroisobenzofuran-1(3H)-one
• SCHEMBL10823272
• HY-N1286
• AKOS032949111
• CS-0016690
• B0005-477605

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.9277	92.77%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5538	55.38%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.9069	90.69%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6820	68.20%
BSEP inhibitior	-	0.8887	88.87%
P-glycoprotein inhibitior	-	0.9731	97.31%
P-glycoprotein substrate	-	0.8621	86.21%
CYP3A4 substrate	+	0.5122	51.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.6603	66.03%
CYP2C9 inhibition	-	0.8572	85.72%
CYP2C19 inhibition	-	0.6183	61.83%
CYP2D6 inhibition	-	0.9234	92.34%
CYP1A2 inhibition	-	0.7162	71.62%
CYP2C8 inhibition	-	0.8842	88.42%
CYP inhibitory promiscuity	-	0.7959	79.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5478	54.78%
Eye corrosion	-	0.9531	95.31%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.4937	49.37%
Skin corrosion	-	0.9004	90.04%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6553	65.53%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	-	0.6946	69.46%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7524	75.24%
Acute Oral Toxicity (c)	III	0.4616	46.16%
Estrogen receptor binding	-	0.7753	77.53%
Androgen receptor binding	-	0.6663	66.63%
Thyroid receptor binding	+	0.5343	53.43%
Glucocorticoid receptor binding	-	0.7647	76.47%
Aromatase binding	-	0.8264	82.64%
PPAR gamma	-	0.5304	53.04%
Honey bee toxicity	-	0.9846	98.46%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9716	97.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.98%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.25%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.06%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.64%	97.25%

Plants that contains it

• Angelica sinensis
• Conioselinum anthriscoides
• Levisticum officinale

Cross-Links

• PubChem: 10013283
• NPASS: NPC189071
• LOTUS: LTS0236274
• wikiData: Q104252491