Fusarisolin E

Details

• Internal ID: 67c3e650-e56d-4b19-8cdb-2f2e918870b5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,5E,7S)-8-methoxy-3,5,7-trimethyl-8-oxoocta-2,5-dienoic acid
• SMILES (Canonical): CC(C=C(C)CC(=CC(=O)O)C)C(=O)OC
• SMILES (Isomeric): C[C@@H](/C=C(\C)/C/C(=C/C(=O)O)/C)C(=O)OC
• InChI: InChI=1S/C12H18O4/c1-8(5-9(2)7-11(13)14)6-10(3)12(15)16-4/h6-7,10H,5H2,1-4H3,(H,13,14)/b8-6+,9-7+/t10-/m0/s1
• InChI Key: PHAUMERUFLEEJS-LPCOJOSNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9168	91.68%
Caco-2	+	0.8125	81.25%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6671	66.71%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8404	84.04%
P-glycoprotein inhibitior	-	0.9441	94.41%
P-glycoprotein substrate	-	0.9187	91.87%
CYP3A4 substrate	-	0.5626	56.26%
CYP2C9 substrate	+	0.6243	62.43%
CYP2D6 substrate	-	0.9188	91.88%
CYP3A4 inhibition	-	0.9354	93.54%
CYP2C9 inhibition	-	0.8771	87.71%
CYP2C19 inhibition	-	0.9121	91.21%
CYP2D6 inhibition	-	0.9313	93.13%
CYP1A2 inhibition	-	0.9415	94.15%
CYP2C8 inhibition	-	0.9530	95.30%
CYP inhibitory promiscuity	-	0.8850	88.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5234	52.34%
Carcinogenicity (trinary)	Non-required	0.6371	63.71%
Eye corrosion	-	0.7571	75.71%
Eye irritation	+	0.7302	73.02%
Skin irritation	-	0.6264	62.64%
Skin corrosion	-	0.9116	91.16%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5444	54.44%
Micronuclear	-	0.8541	85.41%
Hepatotoxicity	-	0.7324	73.24%
skin sensitisation	+	0.6871	68.71%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.8264	82.64%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5074	50.74%
Acute Oral Toxicity (c)	III	0.6094	60.94%
Estrogen receptor binding	-	0.8880	88.80%
Androgen receptor binding	-	0.7546	75.46%
Thyroid receptor binding	-	0.8226	82.26%
Glucocorticoid receptor binding	-	0.4878	48.78%
Aromatase binding	-	0.8180	81.80%
PPAR gamma	-	0.6607	66.07%
Honey bee toxicity	-	0.8063	80.63%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9350	93.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.22%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.31%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	85.62%	91.19%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.40%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.15%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.66%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.37%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.03%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.46%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.10%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682897
• LOTUS: LTS0017298
• wikiData: Q105208844