Svetamycin E

Details

• Internal ID: 35b029b9-f537-4672-b295-2711cf3eeb94
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(3S)-2-[(3R,5S)-5-chloro-2-[(2S)-2-[[(3R,4S,5R)-4,5-dihydroxy-2-(2-hydroxyacetyl)-4,5-dihydro-3H-pyridazine-3-carbonyl]amino]propanoyl]diazinane-3-carbonyl]-6,6-dimethyldiazinane-3-carbonyl]amino]-3-hydroxy-2-methylpropanoic acid
• InChI: InChI=1S/C26H41ClN8O11/c1-12(30-21(42)18-19(40)16(38)9-29-35(18)17(39)10-36)22(43)33-15(7-13(27)8-28-33)23(44)34-14(5-6-25(2,3)32-34)20(41)31-26(4,11-37)24(45)46/h9,12-16,18-19,28,32,36-38,40H,5-8,10-11H2,1-4H3,(H,30,42)(H,31,41)(H,45,46)/t12-,13-,14-,15+,16+,18+,19+,26-/m0/s1
• InChI Key: TZYIGVVFYVFPFJ-IDMDZTOKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₁ClN₈O₁₁
• Molecular Weight: 677.10 g/mol
• Exact Mass: 676.2583318 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: -5.50
• Atomic LogP (AlogP): -4.66
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5531	55.31%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6668	66.68%
OATP2B1 inhibitior	-	0.5813	58.13%
OATP1B1 inhibitior	+	0.8494	84.94%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5938	59.38%
P-glycoprotein inhibitior	+	0.6836	68.36%
P-glycoprotein substrate	+	0.7467	74.67%
CYP3A4 substrate	+	0.7323	73.23%
CYP2C9 substrate	-	0.7935	79.35%
CYP2D6 substrate	-	0.8568	85.68%
CYP3A4 inhibition	-	0.8693	86.93%
CYP2C9 inhibition	-	0.7570	75.70%
CYP2C19 inhibition	-	0.6572	65.72%
CYP2D6 inhibition	-	0.8780	87.80%
CYP1A2 inhibition	-	0.8208	82.08%
CYP2C8 inhibition	+	0.6190	61.90%
CYP inhibitory promiscuity	-	0.9324	93.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.4899	48.99%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.9176	91.76%
Skin irritation	-	0.7624	76.24%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	+	0.5030	50.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.5925	59.25%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5249	52.49%
skin sensitisation	-	0.8167	81.67%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4698	46.98%
Acute Oral Toxicity (c)	III	0.5975	59.75%
Estrogen receptor binding	+	0.7502	75.02%
Androgen receptor binding	+	0.6898	68.98%
Thyroid receptor binding	+	0.5855	58.55%
Glucocorticoid receptor binding	+	0.6468	64.68%
Aromatase binding	+	0.6280	62.80%
PPAR gamma	+	0.6789	67.89%
Honey bee toxicity	-	0.5842	58.42%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.7252	72.52%

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	99.09%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	99.01%	83.82%
CHEMBL204	P00734	Thrombin	98.77%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.42%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.81%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.71%	96.77%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.78%	97.64%
CHEMBL230	P35354	Cyclooxygenase-2	91.40%	89.63%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.22%	97.23%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.14%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.05%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.81%	97.09%
CHEMBL5028	O14672	ADAM10	89.72%	97.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.22%	96.21%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.44%	92.88%
CHEMBL332	P03956	Matrix metalloproteinase-1	88.28%	94.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.50%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.07%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.98%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.87%	89.34%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.49%	98.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.27%	91.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.70%	94.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.69%	95.71%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	83.99%	87.16%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.92%	94.23%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.85%	98.05%
CHEMBL1914	P06276	Butyrylcholinesterase	82.12%	95.00%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	82.06%	95.42%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.05%	93.03%
CHEMBL255	P29275	Adenosine A2b receptor	81.93%	98.59%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.85%	99.17%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.81%	97.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.76%	93.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.09%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.99%	94.62%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.94%	97.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591396
• LOTUS: LTS0113021
• wikiData: Q105268485