Fusarisolin D

Details

• Internal ID: 65900409-3b78-4094-8081-d1211c5fe535
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (2R,3R,8R,10E,12Z)-3-hydroxy-2,8,10,12-tetramethyltetradeca-10,12-dienoic acid
• InChI: InChI=1S/C18H32O3/c1-6-13(2)11-15(4)12-14(3)9-7-8-10-17(19)16(5)18(20)21/h6,11,14,16-17,19H,7-10,12H2,1-5H3,(H,20,21)/b13-6-,15-11+/t14-,16-,17-/m1/s1
• InChI Key: OFEICKOWYHYGFA-RKJHCUITSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9594	95.94%
Caco-2	+	0.6938	69.38%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6341	63.41%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9200	92.00%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.5867	58.67%
P-glycoprotein inhibitior	-	0.7907	79.07%
P-glycoprotein substrate	-	0.7594	75.94%
CYP3A4 substrate	+	0.5094	50.94%
CYP2C9 substrate	+	0.5832	58.32%
CYP2D6 substrate	-	0.8793	87.93%
CYP3A4 inhibition	-	0.8170	81.70%
CYP2C9 inhibition	-	0.7867	78.67%
CYP2C19 inhibition	-	0.8076	80.76%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.6537	65.37%
CYP2C8 inhibition	-	0.9649	96.49%
CYP inhibitory promiscuity	-	0.8316	83.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6672	66.72%
Eye corrosion	-	0.8824	88.24%
Eye irritation	-	0.9095	90.95%
Skin irritation	-	0.6129	61.29%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5119	51.19%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.6601	66.01%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.7948	79.48%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5557	55.57%
Acute Oral Toxicity (c)	III	0.6028	60.28%
Estrogen receptor binding	+	0.7511	75.11%
Androgen receptor binding	-	0.6607	66.07%
Thyroid receptor binding	+	0.5917	59.17%
Glucocorticoid receptor binding	-	0.4743	47.43%
Aromatase binding	-	0.5856	58.56%
PPAR gamma	+	0.5527	55.27%
Honey bee toxicity	-	0.9248	92.48%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.9382	93.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.11%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.10%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.06%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.40%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.69%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.58%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.37%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.47%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.55%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.57%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	82.84%	87.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.88%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682894
• LOTUS: LTS0267240
• wikiData: Q105190908