Fusolanone B

Details

• Internal ID: fd3465fc-64f6-4b91-866a-276ac7e66141
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 6-[(E,4S,6S)-4,6-dimethyloct-2-en-2-yl]-4-hydroxypyran-2-one
• InChI: InChI=1S/C15H22O3/c1-5-10(2)6-11(3)7-12(4)14-8-13(16)9-15(17)18-14/h7-11,16H,5-6H2,1-4H3/b12-7+/t10-,11-/m0/s1
• InChI Key: IAXYDLVHUKXYDP-WKRXVSLGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.82
• 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	+	0.9936	99.36%
Caco-2	+	0.9526	95.26%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5796	57.96%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.7811	78.11%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4939	49.39%
P-glycoprotein inhibitior	-	0.8922	89.22%
P-glycoprotein substrate	-	0.8589	85.89%
CYP3A4 substrate	-	0.5789	57.89%
CYP2C9 substrate	+	0.7066	70.66%
CYP2D6 substrate	-	0.8717	87.17%
CYP3A4 inhibition	-	0.7182	71.82%
CYP2C9 inhibition	-	0.7025	70.25%
CYP2C19 inhibition	+	0.5279	52.79%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	-	0.5334	53.34%
CYP2C8 inhibition	-	0.8091	80.91%
CYP inhibitory promiscuity	-	0.5609	56.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7965	79.65%
Carcinogenicity (trinary)	Non-required	0.5509	55.09%
Eye corrosion	-	0.9581	95.81%
Eye irritation	-	0.7541	75.41%
Skin irritation	+	0.5395	53.95%
Skin corrosion	-	0.8878	88.78%
Ames mutagenesis	-	0.8237	82.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6610	66.10%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.5710	57.10%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6768	67.68%
Acute Oral Toxicity (c)	III	0.7127	71.27%
Estrogen receptor binding	-	0.5270	52.70%
Androgen receptor binding	+	0.6564	65.64%
Thyroid receptor binding	-	0.5441	54.41%
Glucocorticoid receptor binding	-	0.6937	69.37%
Aromatase binding	+	0.5762	57.62%
PPAR gamma	+	0.7569	75.69%
Honey bee toxicity	-	0.8893	88.93%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9755	97.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.10%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.63%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.60%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.63%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.89%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.47%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.65%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.31%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.71%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682369
• LOTUS: LTS0086155
• wikiData: Q105110735