Fusaristatin A

Details

• Internal ID: f80df5b3-c7fc-47b4-8daf-ebe66fe48e10
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(5E,7E)-3,7,11-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]propanamide
• InChI: InChI=1S/C36H58N4O7/c1-8-9-10-11-13-23(2)14-12-15-24(3)16-19-30(41)25(4)17-20-31-27(6)34(44)39-28(7)35(45)38-22-26(5)33(43)40-29(36(46)47-31)18-21-32(37)42/h15-16,19,23,25-27,29,31H,7-14,17-18,20-22H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)/b19-16+,24-15+
• InChI Key: MNMRSBPSTNMOQK-MAUBWLBLSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈N₄O₇
• Molecular Weight: 658.90 g/mol
• Exact Mass: 658.43055020 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 17

Synonyms

• CHEMBL3086839

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8177	81.77%
Caco-2	-	0.8358	83.58%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5387	53.87%
OATP2B1 inhibitior	+	0.5775	57.75%
OATP1B1 inhibitior	+	0.8395	83.95%
OATP1B3 inhibitior	+	0.9070	90.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9702	97.02%
P-glycoprotein inhibitior	+	0.7839	78.39%
P-glycoprotein substrate	+	0.8000	80.00%
CYP3A4 substrate	+	0.6950	69.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8878	88.78%
CYP3A4 inhibition	-	0.8120	81.20%
CYP2C9 inhibition	-	0.8476	84.76%
CYP2C19 inhibition	-	0.8249	82.49%
CYP2D6 inhibition	-	0.9043	90.43%
CYP1A2 inhibition	-	0.8004	80.04%
CYP2C8 inhibition	+	0.5827	58.27%
CYP inhibitory promiscuity	-	0.9320	93.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5375	53.75%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9184	91.84%
Skin irritation	-	0.7607	76.07%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3666	36.66%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8428	84.28%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6402	64.02%
Acute Oral Toxicity (c)	III	0.6358	63.58%
Estrogen receptor binding	+	0.8577	85.77%
Androgen receptor binding	+	0.6616	66.16%
Thyroid receptor binding	+	0.5609	56.09%
Glucocorticoid receptor binding	+	0.7642	76.42%
Aromatase binding	+	0.6107	61.07%
PPAR gamma	+	0.7152	71.52%
Honey bee toxicity	-	0.7939	79.39%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7087	70.87%
Fish aquatic toxicity	+	0.8735	87.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.92%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	98.70%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.87%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.82%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	97.57%	98.03%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.11%	89.34%
CHEMBL2581	P07339	Cathepsin D	96.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.29%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	93.95%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.94%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.62%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.54%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.41%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.39%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.90%	88.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.34%	91.81%
CHEMBL230	P35354	Cyclooxygenase-2	89.05%	89.63%
CHEMBL3837	P07711	Cathepsin L	88.53%	96.61%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.83%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.61%	100.00%
CHEMBL236	P41143	Delta opioid receptor	87.60%	99.35%
CHEMBL1937	Q92769	Histone deacetylase 2	87.42%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.38%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.95%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.91%	93.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.72%	92.88%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.03%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.83%	89.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.31%	94.66%
CHEMBL221	P23219	Cyclooxygenase-1	84.94%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.79%	99.17%
CHEMBL1829	O15379	Histone deacetylase 3	83.25%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.20%	97.64%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.81%	98.75%
CHEMBL2327	P21452	Neurokinin 2 receptor	82.36%	98.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.29%	93.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.18%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.93%	92.32%
CHEMBL2514	O95665	Neurotensin receptor 2	81.92%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.64%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.36%	91.03%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.29%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76327984
• LOTUS: LTS0114311
• wikiData: Q105269259