Fusariumin D

Details

• Internal ID: 9153c5af-e88d-4be4-a59b-5608a7440949
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate
• SMILES (Canonical): CCC(C)CC(C)C=C(C)C1=CC(=CC(=O)OC)O1
• SMILES (Isomeric): CCC(C)CC(C)C=C(C)C1=CC(=CC(=O)OC)O1
• InChI: InChI=1S/C16H24O3/c1-6-11(2)7-12(3)8-13(4)15-9-14(19-15)10-16(17)18-5/h8-12H,6-7H2,1-5H3
• InChI Key: CLUMGRFRMRCNKL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.9274	92.74%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4763	47.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8517	85.17%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7449	74.49%
P-glycoprotein inhibitior	-	0.8266	82.66%
P-glycoprotein substrate	-	0.7621	76.21%
CYP3A4 substrate	-	0.5490	54.90%
CYP2C9 substrate	+	0.6203	62.03%
CYP2D6 substrate	-	0.9103	91.03%
CYP3A4 inhibition	-	0.9492	94.92%
CYP2C9 inhibition	-	0.7525	75.25%
CYP2C19 inhibition	-	0.6340	63.40%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.6924	69.24%
CYP2C8 inhibition	-	0.8162	81.62%
CYP inhibitory promiscuity	-	0.5909	59.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.4680	46.80%
Eye corrosion	-	0.8603	86.03%
Eye irritation	-	0.7221	72.21%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8195	81.95%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5086	50.86%
skin sensitisation	+	0.5386	53.86%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6404	64.04%
Acute Oral Toxicity (c)	III	0.6780	67.80%
Estrogen receptor binding	-	0.6215	62.15%
Androgen receptor binding	-	0.5554	55.54%
Thyroid receptor binding	+	0.5820	58.20%
Glucocorticoid receptor binding	-	0.5270	52.70%
Aromatase binding	+	0.6284	62.84%
PPAR gamma	-	0.5417	54.17%
Honey bee toxicity	-	0.8591	85.91%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8920	89.20%

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	96.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.01%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.34%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.73%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	85.93%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.10%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	84.29%	83.82%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.87%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.81%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.27%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.80%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.63%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.33%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683333
• LOTUS: LTS0272960
• wikiData: Q104963949