Fusarielin L

Details

• Internal ID: 6fde28fe-1723-478e-bb5b-928dbdd69a69
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-6-[(1E,3E)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]penta-1,3-dienyl]-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecane
• InChI: InChI=1S/C28H42O4/c1-9-16(2)23-19(12-10-11-17(3)24-18(4)15-29-26(5,6)31-24)20-13-22-27(7,30-22)14-21(20)25-28(23,8)32-25/h9-12,18-25H,13-15H2,1-8H3/b12-10+,16-9+,17-11+/t18-,19-,20-,21+,22-,23-,24+,25-,27+,28+/m0/s1
• InChI Key: SDQRHRGPQJYFAT-QYLPVXJHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₄
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.30830982 g/mol
• Topological Polar Surface Area (TPSA): 43.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.83
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9781	97.81%
Caco-2	-	0.5417	54.17%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5901	59.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8819	88.19%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4861	48.61%
P-glycoprotein inhibitior	+	0.6679	66.79%
P-glycoprotein substrate	+	0.6408	64.08%
CYP3A4 substrate	+	0.6651	66.51%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.8009	80.09%
CYP3A4 inhibition	-	0.7731	77.31%
CYP2C9 inhibition	-	0.7096	70.96%
CYP2C19 inhibition	-	0.6576	65.76%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	-	0.5585	55.85%
CYP2C8 inhibition	-	0.5569	55.69%
CYP inhibitory promiscuity	-	0.7498	74.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8213	82.13%
Carcinogenicity (trinary)	Non-required	0.6629	66.29%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9378	93.78%
Skin irritation	-	0.7145	71.45%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7544	75.44%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6002	60.02%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6272	62.72%
Acute Oral Toxicity (c)	III	0.5652	56.52%
Estrogen receptor binding	+	0.8066	80.66%
Androgen receptor binding	+	0.6871	68.71%
Thyroid receptor binding	+	0.6939	69.39%
Glucocorticoid receptor binding	+	0.7155	71.55%
Aromatase binding	+	0.7138	71.38%
PPAR gamma	+	0.6126	61.26%
Honey bee toxicity	-	0.5144	51.44%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9881	98.81%

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	93.39%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.87%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	91.48%	92.51%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.11%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.68%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	85.66%	91.19%
CHEMBL2061	P19793	Retinoid X receptor alpha	85.34%	91.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.81%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.13%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.73%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.38%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132571665
• LOTUS: LTS0140679
• wikiData: Q105250780