Neoligustilide

Details

• Internal ID: 2f304429-127b-48cb-86a9-d91a445c35e1
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: 2'-ethylspiro[4,5-dihydro-2-benzofuran-3,1'-cyclopropane]-1-one
• InChI: InChI=1S/C12H14O2/c1-2-8-7-12(8)10-6-4-3-5-9(10)11(13)14-12/h3,5,8H,2,4,6-7H2,1H3
• InChI Key: UNSYYNCAOZOYOA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

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	+	0.8802	88.02%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Plasma membrane	0.4586	45.86%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9099	90.99%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8823	88.23%
P-glycoprotein inhibitior	-	0.9700	97.00%
P-glycoprotein substrate	-	0.9055	90.55%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.7935	79.35%
CYP2C9 inhibition	-	0.8744	87.44%
CYP2C19 inhibition	+	0.5438	54.38%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.5487	54.87%
CYP2C8 inhibition	-	0.8410	84.10%
CYP inhibitory promiscuity	-	0.6141	61.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5278	52.78%
Eye corrosion	-	0.9056	90.56%
Eye irritation	-	0.7550	75.50%
Skin irritation	-	0.6254	62.54%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6618	66.18%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.6482	64.82%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6408	64.08%
Acute Oral Toxicity (c)	III	0.7871	78.71%
Estrogen receptor binding	-	0.7440	74.40%
Androgen receptor binding	-	0.6341	63.41%
Thyroid receptor binding	-	0.6624	66.24%
Glucocorticoid receptor binding	-	0.8154	81.54%
Aromatase binding	-	0.8675	86.75%
PPAR gamma	-	0.7177	71.77%
Honey bee toxicity	-	0.9223	92.23%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9479	94.79%

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	95.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.75%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.24%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.14%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.73%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.34%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.11%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.99%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.85%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.46%	96.38%

Plants that contains it

• Conioselinum smithii
• Sophora flavescens

Cross-Links

• PubChem: 5320099
• NPASS: NPC90718