Senkyunolide F

Details

• Internal ID: 3bee6989-fa4d-4754-bf60-948235db1195
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: (3Z)-3-(2-hydroxybutylidene)-4,5-dihydro-2-benzofuran-1-one
• SMILES (Canonical): CCC(C=C1C2=C(C=CCC2)C(=O)O1)O
• SMILES (Isomeric): CCC(/C=C\1/C2=C(C=CCC2)C(=O)O1)O
• InChI: InChI=1S/C12H14O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h4,6-8,13H,2-3,5H2,1H3/b11-7-
• InChI Key: XKAWDGBGOZLBRY-XFFZJAGNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 94530-84-4
• 9-Hydroxyligustilide
• SCHEMBL11967655
• (3Z)-3-(2-hydroxybutylidene)-4,5-dihydro-2-benzofuran-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8920	89.20%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4641	46.41%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.9730	97.30%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8909	89.09%
P-glycoprotein inhibitior	-	0.9740	97.40%
P-glycoprotein substrate	-	0.9301	93.01%
CYP3A4 substrate	-	0.5384	53.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8594	85.94%
CYP3A4 inhibition	-	0.8187	81.87%
CYP2C9 inhibition	-	0.9200	92.00%
CYP2C19 inhibition	-	0.7887	78.87%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	-	0.7138	71.38%
CYP2C8 inhibition	-	0.9170	91.70%
CYP inhibitory promiscuity	-	0.7764	77.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4588	45.88%
Eye corrosion	-	0.8004	80.04%
Eye irritation	+	0.6092	60.92%
Skin irritation	-	0.5369	53.69%
Skin corrosion	-	0.8718	87.18%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7062	70.62%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.5448	54.48%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7637	76.37%
Acute Oral Toxicity (c)	III	0.6201	62.01%
Estrogen receptor binding	-	0.6994	69.94%
Androgen receptor binding	-	0.6204	62.04%
Thyroid receptor binding	-	0.6371	63.71%
Glucocorticoid receptor binding	-	0.6013	60.13%
Aromatase binding	-	0.8874	88.74%
PPAR gamma	-	0.5783	57.83%
Honey bee toxicity	-	0.8987	89.87%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.4917	49.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.94%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.60%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.92%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.14%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.49%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.66%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.35%	89.00%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Conioselinum anthriscoides
• Levisticum officinale
• Ligusticum officinale

Cross-Links

• PubChem: 11241196
• NPASS: NPC161706
• LOTUS: LTS0153373
• wikiData: Q104389161