Foeniculoxin

Details

• Internal ID: f8b0fc16-61e5-4e7e-bb73-462f0f8a671d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-(6,7-dihydroxy-7-methyl-3-methylideneoct-1-ynyl)benzene-1,4-diol
• SMILES (Canonical): CC(C)(C(CCC(=C)C#CC1=C(C=CC(=C1)O)O)O)O
• SMILES (Isomeric): CC(C)(C(CCC(=C)C#CC1=C(C=CC(=C1)O)O)O)O
• InChI: InChI=1S/C16H20O4/c1-11(5-9-15(19)16(2,3)20)4-6-12-10-13(17)7-8-14(12)18/h7-8,10,15,17-20H,1,5,9H2,2-3H3
• InChI Key: FIMMZGJQNJGWLT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₄
• Molecular Weight: 276.33 g/mol
• Exact Mass: 276.13615911 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9743	97.43%
Caco-2	-	0.6398	63.98%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7833	78.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7569	75.69%
BSEP inhibitior	-	0.8528	85.28%
P-glycoprotein inhibitior	-	0.9407	94.07%
P-glycoprotein substrate	-	0.6926	69.26%
CYP3A4 substrate	-	0.5217	52.17%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.7510	75.10%
CYP3A4 inhibition	-	0.5668	56.68%
CYP2C9 inhibition	-	0.6000	60.00%
CYP2C19 inhibition	-	0.5085	50.85%
CYP2D6 inhibition	-	0.8379	83.79%
CYP1A2 inhibition	-	0.6237	62.37%
CYP2C8 inhibition	-	0.6202	62.02%
CYP inhibitory promiscuity	-	0.6409	64.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6716	67.16%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.6934	69.34%
Skin irritation	-	0.6138	61.38%
Skin corrosion	-	0.7598	75.98%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5456	54.56%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5121	51.21%
skin sensitisation	+	0.6249	62.49%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7165	71.65%
Acute Oral Toxicity (c)	III	0.7129	71.29%
Estrogen receptor binding	+	0.7698	76.98%
Androgen receptor binding	+	0.6471	64.71%
Thyroid receptor binding	+	0.7447	74.47%
Glucocorticoid receptor binding	+	0.5925	59.25%
Aromatase binding	+	0.6780	67.80%
PPAR gamma	+	0.7443	74.43%
Honey bee toxicity	-	0.8557	85.57%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9859	98.59%

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	98.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.73%	97.23%
CHEMBL2996	Q05655	Protein kinase C delta	91.57%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.52%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	91.43%	98.35%
CHEMBL3401	O75469	Pregnane X receptor	90.83%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.09%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.29%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.59%	93.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.12%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10378736
• LOTUS: LTS0015642
• wikiData: Q77279197